AlCl3_0_1_116_295.4681220574_Gas_OPT.txt
AlCl3_0_1_116_295.4681220574_Gas_report.txt
AlCl3_0_1_168_297.5327962349_Gas_freq.txt
AlCl3_0_1_168_297.5327962349_Gas_only_PBE.txt
AlCl3_0_1_168_297.5327962349_Gas_OPT.txt
AlCl3_0_1_168_297.5327962349_Gas_Polar.txt
AlCl3_0_1_92_296.5064167728_Gas_freq.txt
AlCl3_0_1_92_296.5064167728_Gas_only_PBE.txt
AlCl3_0_1_92_296.5064167728_Gas_OPT.txt
AlCl3_0_1_92_296.5064167728_Gas_Polar.txt
AlCl3_-1_2_168_297.5327962349_Gas_SP_anion.txt
Ar_0_1_29_0.0000000000_Gas_onlyCHpG.txt
Ar_0_1_29_0.0000000000_Gas_only.txt
Ar_0_1_29_0.0000000000_Gas_OPT.txt
Ar_0_1_29_0.0000000000_TetraHydroFuran_OPT.txt
Ar_-1_2_29_0.0000000000_Gas_SP_anion.txt
Ar_1_2_29_0.0000000000_Gas_SP_cat.txt
Ar_-1_2_29_0.0000000000_irect geo_SP_anion.txt
Ar_1_2_29_0.0000000000_irect geo_SP_cat.txt
BeH2_0_1_64_3.3729142397_Gas_OPT.txt
BF3_0_1_136_111.3379091288_Gas_freq.txt
BF3_0_1_136_111.3379091288_Gas_only_PBE.txt
BF3_0_1_136_111.3379091288_Gas_OPT.txt
BF3_0_1_136_111.3379091288_Gas_Polar.txt
BF3_0_1_76_110.6193400461_Gas_freq.txt
BF3_0_1_76_110.6193400461_Gas_only_PBE.txt
BF3_0_1_76_110.6193400461_Gas_OPT.txt
BF3_0_1_76_110.6193400461_Gas_Polar.txt
BF3_-1_2_136_111.3379091288_Gas_SP_anion.txt
BH3_0_1_25_7.3989354222_Gas_freq.txt
BH3_0_1_25_7.3989354222_Gas_only_PBE.txt
BH3_0_1_25_7.3989354222_Gas_OPT.txt
BH3_0_1_25_7.3989354222_Gas_Polar.txt
BH3_0_1_49_7.4286648832_Gas_OPT.txt
BH3_0_1_76_7.4261922576_Gas_freq.txt
BH3_0_1_76_7.4261922576_Gas_only_PBE.txt
BH3_0_1_76_7.4261922576_Gas_OPT.txt
BH3_0_1_76_7.4261922576_Gas_Polar.txt
BH3_0_1_79_7.4241527108_Gas_OPT.txt
BH3_-1_2_76_7.4261922576_Gas_SP_anion.txt
BH3_1_2_76_7.4261922576_Gas_SP_cation.txt
Br_-1_1_60_0.0000000000_Gas_only.txt
Br_-1_1_60_0.0000000000_Gas_OPT.txt
Br2_0_1_120_279.5631475520_Gas_SP.txt
Br2_0_1_120_279.5631957964_Gas_OPT.txt
Br2_0_1_120_283.7793699051_Gas_only_PBE.txt
Br2_0_1_120_283.7793699051_Gas_OPT.txt
Br2_0_1_120_283.7793699051_Gas_Polar.txt
Br2_0_1_120_283.8565636918_Gas_OPT.txt
Br2_0_1_36_279.5631475520_Gas_SP.txt
Br2_0_1_80_278.4923432923_Gas_OPT.txt
Br2_-1_2_120_283.7793699051_Gas_SP_anion.txt
Br2_1_2_120_283.7793699051_Gas_SP_cation.txt
BrH_0_1_19_13.0155841669_Gas_SP.txt
BrH_0_1_48_13.0443177317_Gas_OPT.txt
BrH_0_1_74_13.0488177222_Gas_OPT.txt
BrH_0_1_75_13.0155751511_Gas_OPT.txt
BrH_0_1_75_13.0155841669_Gas_SP.txt
BrH_0_1_75_13.0500299529_Gas_HBr.txt
BrH_0_1_75_13.0723799433_Gas_OPT.txt
C_0_3_5_0.0000000000_Gas_C.txt
C106H43N5O4S_0_1_1830_20345.7027198155_Gas_OPT.txt
C109H44N6O4S4_0_1_1949_21630.1508935124_Gas_OPT.txt
C109H44N6O4S4_0_1_1949_21705.8768459568_Gas_OPT.txt
C10H10N2_0_1_324_628.3900149426_Gas_V_D2h_tdcam.txt
C10H10N2_0_1_324_628.3900149428_Gas_onlyS.txt
C10H10N2_0_1_324_628.3900149428_Gas_only.txt
C10H10N2_0_1_324_628.3900149428_Gas_V_D2h_freq.txt
C10H10N2_0_1_324_628.3900149428_Gas_V_D2h_td.txt
C10H10N2_0_1_324_628.3900149428_Gas_V_D2h.txt
C10H10N2_0_1_324_628.4306813922_Gas_only.txt
C10H10N2_0_1_324_628.4306813922_Gas_V_43deg_tdcam.txt
C10H10N2_0_1_324_628.4306813922_Gas_V_43deg_td.txt
C10H10N2_0_1_324_628.4306813922_Gas_V_43deg.txt
C10H10N2_0_1_70_619.1293179638_Gas_only.txt
C10H10N2_0_1_70_619.1293179638_Gas_V_D2h.txt
C10H10N2_1_2_324_631.4146916150_Gas_only.txt
C10H10N2_1_2_324_631.4146916150_Gas_Vp_43deg_tdcam.txt
C10H10N2_1_2_324_631.4146916150_Gas_Vp_43deg_td.txt
C10H10N2_1_2_324_631.4146916150_Gas_Vp_43deg.txt
C10H10N2_1_2_324_631.4282965719_Gas_only.txt
C10H10N2_1_2_324_631.4282965719_Gas_Vp_D2h_freq.txt
C10H10N2_1_2_324_631.4282965719_Gas_Vp_D2h_tdcam.txt
C10H10N2_1_2_324_631.4282965719_Gas_Vp_D2h_td.txt
C10H10N2_1_2_324_631.4282965719_Gas_Vp_D2h.txt
C10H10N2_2_1_324_632.3285565438_Gas_only.txt
C10H10N2_2_1_324_632.3285565438_Gas_V2p_D2h_freq.txt
C10H10N2_2_1_324_632.3285565438_Gas_V2p_D2h_tdcam.txt
C10H10N2_2_1_324_632.3285565438_Gas_V2p_D2h_td.txt
C10H10N2_2_1_324_632.3285565438_Gas_V2p_D2h.txt
C10H10N2_2_1_324_632.3608827673_Gas_V2p.txt
C10H10N2_2_1_324_632.9648007712_Gas_V2p_43deg_freq.txt
C10H10N2_2_1_324_632.9648007712_Gas_V2p_43deg_tdcam.txt
C10H10N2_2_1_324_632.9648007712_Gas_V2p_43deg_td.txt
C10H10N2_2_1_324_632.9648007714_Gas_only.txt
C10H10N2_2_1_324_632.9648007714_Gas_V2p_43deg.txt
C10H10N2O2_2_1_586_828.0361710832_Gas_freq.txt
C10H10N2O2_2_1_586_828.0361710832_Gas_OPT.txt
C10H10O_0_1_258_588.4870463199_Gas_SVP.txt
C10H10O_0_1_302_588.2527643914_Gas_OPT_C2v.txt
C10H10O_0_1_302_588.2527643914_Gas_TD.txt
C10H10O_0_1_302_588.2527700720_Gas_freq.txt
C10H10O_0_1_302_588.2527700720_Gas_onlyS.txt
C10H10O_0_1_302_588.2527700720_Gas_only.txt
C10H10O_0_1_302_588.2527700720_Gas_OPT.txt
C10H10S6_0_1_460_1830.8463262580_Gas_onlyS.txt
C10H10S6_0_1_460_1830.8463262580_Gas_only.txt
C10H10S6_0_1_460_1830.8463262580_Gas_ttfdiene_tzPd_freq.txt
C10H10S6_0_1_460_1830.8463262580_Gas_ttfdiene_tzPd.txt
C10H10S6_0_1_822_1875.7590877529_Gas_freq.txt
C10H10S6_0_1_822_1875.7590877529_Gas_onlyS.txt
C10H10S6_0_1_822_1875.7590877529_Gas_only.txt
C10H10S6_0_1_822_1875.7590877529_Gas_OPT.txt
C10H10S6_0_1_822_1875.7590877529_Gas_TD_S.txt
C10H10S6_0_1_822_1875.7688700518_Gas_freq.txt
C10H10S6_0_1_822_1875.7688700518_Gas_onlyS.txt
C10H10S6_0_1_822_1875.7688700518_Gas_only.txt
C10H10S6_0_1_822_1875.7688700518_Gas_OPT.txt
C10H10S6_0_1_822_1875.7688700518_Gas_TD_S.txt
C10H10S6_0_1_822_1901.3305135971_Gas_freq.txt
C10H10S6_0_1_822_1901.3305135971_Gas_onlyS.txt
C10H10S6_0_1_822_1901.3305135971_Gas_only.txt
C10H10S6_0_1_822_1901.3305135971_Gas_OPT.txt
C10H10S6_0_1_822_1901.3305135971_Gas_TD_S.txt
C10H10S6_0_1_822_1901.3336319519_Gas_freq.txt
C10H10S6_0_1_822_1901.3336319519_Gas_onlyS.txt
C10H10S6_0_1_822_1901.3336319519_Gas_only.txt
C10H10S6_0_1_822_1901.3336319519_Gas_OPT.txt
C10H10S6_0_1_822_1901.3336319519_Gas_TD_S.txt
C10H11NiS4_0_2_243_955.7153887816_Gas_cpni3_bplanB.txt
C10H11NiS4_0_2_243_955.7153887816_Gas_cpni3_bplan_neutd.txt
C10H11NiS4_0_2_243_955.7153887816_Gas_cpni3_bplanonly.txt
C10H11NiS4_0_2_243_955.7153887816_Gas_cpni3_bplan.txt
C10H11NiS4_0_2_243_955.7154250644_ent_cpni3_bp86lan_neutdS.txt
C10H11NiS4_0_2_243_956.6483063810_Gas_cpni3_b3lyplan_neutd.txt
C10H11NiS4_0_2_243_956.6483063810_Gas_cpni3_b3lyplanonly.txt
C10H11NiS4_0_2_243_956.6483063810_Gas_cpni3_b3lyplan.txt
C10H11NiS4_0_2_386_1955.0501923385_ent_cpni3_b3lyptzv_neutdS.txt
C10H11NiS4_0_2_386_1955.0502198677_Gas_cpni3_b3lyptzv_neutd.txt
C10H11NiS4_0_2_386_1955.0502198677_Gas_cpni3_b3lyptzv.only.txt
C10H11NiS4_0_2_386_1955.0502198677_Gas_cpni3_b3lyptzvonly.txt
C10H11NiS4_0_2_386_1955.0502198677_Gas_cpni3_b3lyptzv.txt
C10H11NiS4_0_2_386_1955.6882135825_Gas_cpni3_bp86tzvB.only.txt
C10H11NiS4_0_2_386_1955.6882135825_Gas_cpni3_bp86tzv_neutd.txt
C10H11NiS4_0_2_386_1955.6882135825_Gas_cpni3_bp86tzvonly.txt
C10H11NiS4_0_2_386_1955.6882611366_ent_cpni3_bp86tzv_neutdS.txt
C10H11NiS4_-1_1_386_1933.5645751758_Gas_cpni3_b3lyptzv_anA.txt
C10H11NiS4_1_1_386_1961.8194232298_Gas_cpni3_bp86tzv_cattd.txt
C10H11NiS4_1_1_386_1961.8194232298_Gas_cpni3_bp86tzv_cat.txt
C10H11NiS4_1_1_386_1962.7728485709_ent_cpni3_b3lyptzv_cattdS.txt
C10H11NiS4_1_1_386_1962.7729614470_Gas_cpni3_b3lyptzv_cattd.txt
C10H11NiS4_1_1_386_1962.7729614470_Gas_cpni3_b3lyptzv_cat.txt
C10H11NiS4_-1_1_447_1928.3277125423_Gas_cpni3_b3lyptzv_anB.txt
C10H11NiS4_-1_1_447_1928.3277125423_Gas_cpni3_b3lyptzv_antd.txt
C10H11NiS4_-1_1_447_1928.3277125423_Gas_cpni3_b3lyptzv_an.txt
C10H11NiS4_-1_1_447_1928.3277437527_ent_cpni3_b3lyptzv_antdS.txt
C10H11NiS4_-1_1_447_1930.7395959825_Gas_cpni3_bp86tzv_antd.txt
C10H11NiS4_-1_1_447_1930.7395959825_Gas_cpni3_bp86tzv_an.txt
C10H12_0_1_472_477.7776166208_Gas_OPT.txt
C10H12N4_2_1_380_826.2579899386_Gas_AmV2p_freq.txt
C10H12N4_2_1_380_826.2579899386_Gas_AmV2p_tdcam.txt
C10H12N4_2_1_380_826.2579899386_Gas_AmV2p_td.txt
C10H12NiS8_0_1_497_3220.0152369404_Gas_nidithio_bp86tzv0_td.txt
C10H12NiS8_0_1_497_3220.0152369404_Gas_nidithio_bp86tzv0.txt
C10H12NiS8_0_1_497_3225.6655657380_Gas_nidithio_b3lyptzv0_td.txt
C10H12NiS8_0_1_497_3225.6655657380_Gas_nidithio_b3lyptzv0.txt
C10H12NiS8_-1_2_574_3204.1084130792_Gas_nidithio_bp86tzv_1A.txt
C10H12NiS8_-1_2_574_3206.5202951364_Gas_nidithio_b3lyptzv_1.txt
C10H12NiS8_-1_2_574_3208.0920018562_Gas_nidithio_bp86tzv_1B.txt
C10H12NiS8_-2_1_574_3176.7828252818_Gas_nidithio_b3lyptzv_2A.txt
C10H12NiS8_-2_1_574_3180.2566159788_Gas_nidithio_b3lyptzv_2B.txt
C10H12NiS8_-2_1_574_3182.6489695056_Gas_nidithio_bp86tzv_2A.txt
C10H12NiS8_-2_1_574_3187.7499966469_Gas_nidithio_bp86tzv_2B.txt
C10H12NiS8_-2_1_574_3187.7501120846_Gas_nidithio_bp86tzv_2bistd.txt
C10H18O2_0_1_606_805.4563130884_Gas_freq.txt
C10H18O2_0_1_606_805.4563130884_Gas_only.txt
C10H18O2_0_1_606_805.4563130884_Gas_OPT.txt
C10H4I2_0_1_212_752.6143706135_Gas_pBiB_D2h_dzp.txt
C10H4I2_0_1_328_1228.1564098975_Gas_only.txt
C10H4I2_0_1_328_1228.1564098975_Gas_pBiB_freq.txt
C10H4I2_0_1_328_1228.1564098975_Gas_pBiB.txt
C10H6_0_1_394_406.6138782986_Gas_onlyS.txt
C10H6_0_1_394_406.6138782986_Gas_only.txt
C10H6_0_1_394_406.6138782986_Gas_PhCC_D2h_freq.txt
C10H6_0_1_394_406.6138782986_Gas_PhCC_D2h_TD.txt
C10H6_0_1_394_406.6138782986_Gas_PhCC_D2h.txt
C10H6N2_0_1_480_558.0517183223_Gas_OPT.txt
C10H6N2_0_1_480_558.2725512357_Gas_OPT.txt
C10H6O4S3_0_1_777_1510.6982937635_Gas_onlyS.txt
C10H6O4S3_0_1_777_1510.6982937635_Gas_only.txt
C10H6O4S3_0_1_777_1510.6982937635_Gas_OPT.txt
C10H6O4S3_0_1_777_1510.6982937635_Gas_TD.txt
C10H6O4S3_0_1_777_1510.9185949986_Gas_onlyS.txt
C10H6O4S3_0_1_777_1510.9185949986_Gas_only.txt
C10H6O4S3_0_1_777_1510.9185949986_Gas_OPT.txt
C10H6O4S3_0_1_777_1510.9185949986_Gas_TD.txt
C10H6O4S3_0_1_777_1511.5373138757_Gas_onlyS.txt
C10H6O4S3_0_1_777_1511.5373138757_Gas_only.txt
C10H6O4S3_0_1_777_1511.5373138757_Gas_OPT.txt
C10H6O4S3_0_1_777_1511.5373138757_Gas_TD.txt
C10H6O4S3_0_1_777_1527.1046150915_Gas_onlyS.txt
C10H6O4S3_0_1_777_1527.1046150915_Gas_only.txt
C10H6O4S3_0_1_777_1527.1046150915_Gas_OPT.txt
C10H6O4S3_0_1_777_1527.1046150915_Gas_TD.txt
C10H6O4S3_0_1_777_1527.4374553929_Gas_onlyS.txt
C10H6O4S3_0_1_777_1527.4374553929_Gas_only.txt
C10H6O4S3_0_1_777_1527.4374553929_Gas_OPT.txt
C10H6O4S3_0_1_777_1527.4374553929_Gas_TD.txt
C10H6O4S3_0_1_777_1529.9033296426_Gas_onlyS.txt
C10H6O4S3_0_1_777_1529.9033296426_Gas_only.txt
C10H6O4S3_0_1_777_1529.9033296426_Gas_OPT.txt
C10H6O4S3_0_1_777_1529.9033296426_Gas_TD.txt
C10H6S6_0_1_230_723.4915546057_Gas_ttf_bplan_onlyS.txt
C10H6S6_0_1_230_723.4915546057_Gas_ttf_bplan.txt
C10H6S6_0_1_300_1753.1275915359_Gas_c2edtttf_dzvp_onlyNBO.txt
C10H6S6_0_1_300_1753.1275915359_Gas_c2edtttf_dzvp_onlyS.txt
C10H6S6_0_1_300_1753.1275915359_Gas_c2edtttf_dzvp_only.txt
C10H6S6_0_1_300_1753.1276272519_Gas_c2edtttf_dzvp.txt
C10H6S6_0_1_300_1753.1444603553_Gas_c2edtttf_dzvpv2.txt
C10H6S6_1_2_230_721.2760415340_Gas_ttfcat_bplan_onlyS.txt
C10H6S6_1_2_230_721.2760415340_Gas_ttfcat_bplan_only.txt
C10H6S6_1_2_230_721.2760415340_Gas_ttfcat_bplan.txt
C10H6S6_1_2_300_1750.7760786448_Gas_cat_c2edtttf_dzvp_only2.txt
C10H6S6_1_2_300_1750.7760786448_Gas_cat_c2edtttf_dzvp_only.txt
C10H6S6_1_2_300_1750.7760786448_Gas_cat_c2edtttf_dzvp.txt
C10H7NO3_0_1_441_777.0181027671_Gas_OPT.txt
C10H7NO3_1_2_441_778.1733812263_Gas_OPT.txt
C10H8_0_1_230_458.0057272047_Gas_naphtalene.txt
C10H8_0_1_230_458.0057272047_Gas_OPT.txt
C10H8_0_1_230_458.0579469844_Gas_naphtalene.txt
C10H8_0_1_436_459.8574226324_CycloHexane_OPT.txt
C10H8_0_1_436_459.9198832918_Gas_OPT.txt
C10H8_0_1_436_459.9275361373_CycloHexane_OPT.txt
C10H8_0_1_436_459.9602111672_Gas_OPTter.txt
C10H8_0_1_436_459.9685605413_Gas_OPTbis.txt
C10H8_0_1_436_460.0345791298_Gas_OPT.txt
C10H8_0_1_460_459.9686636789_Gas_OPT.txt
C10H8_0_1_510_460.0038504113_Gas_IR.txt
C10H8_0_1_510_460.0038504113_Gas_OPT.txt
C10H8_0_1_510_460.0038504113_Gas_TD.txt
C10H8_0_1_58_454.7287509771_Gas_naphtalene.txt
C10H8N2_0_1_68_593.7864203425_Gas_44bipy_D2h.txt
C10H8N2_0_1_68_593.7864203425_Gas_only.txt
C10H8N2O2_0_1_564_800.7523217514_Gas_freq.txt
C10H8N2O2_0_1_564_800.7523217514_Gas_OPT.txt
C10H8NO3_1_1_450_791.5243184982_Gas_OPT.txt
C10H8OS8_0_1_1427_2629.8295476344_Gas_OPT.txt
C10H8OS8_0_1_1427_2631.6610964360_Gas_OPT.txt
C10H8OS8_0_1_917_2623.7547223363_Gas_TTFso_S_CAM_TD.txt
C10H8OS8_0_1_917_2623.7547223363_Gas_TTFso_S_CAM.txt
C10H8OS8_0_1_917_2625.6259982035_Gas_onlyS.txt
C10H8OS8_0_1_917_2625.6259982035_Gas_only.txt
C10H8OS8_0_1_917_2625.6259982035_Gas_TTFso_R_CAM_TD.txt
C10H8OS8_0_1_917_2625.6259982035_Gas_TTFso_R_CAM.txt
C10H8OS8_0_1_917_2629.2872089655_Dichloromethane_TTFso_S_TD.txt
C10H8OS8_0_1_917_2629.2872089655_Dichloromethane_TTFso_S.txt
C10H8OS8_0_1_917_2629.5372624991_Gas_onlyS.txt
C10H8OS8_0_1_917_2629.5372624991_Gas_only.txt
C10H8OS8_0_1_917_2629.5372624991_Gas_TTFso_S_TD.txt
C10H8OS8_0_1_917_2629.5372624991_Gas_TTFso_S.txt
C10H8OS8_0_1_917_2630.0534574638_Dichloromethane_TTFso_R_TD.txt
C10H8OS8_0_1_917_2630.0534574638_Dichloromethane_TTFso_R.txt
C10H8OS8_0_1_917_2631.5466604252_Gas_onlyS.txt
C10H8OS8_0_1_917_2631.5466604252_Gas_only.txt
C10H8OS8_0_1_917_2631.5466604252_Gas_TTFso_R_TD.txt
C10H8OS8_0_1_917_2631.5466604252_Gas_TTFso_R.txt
C10H9N2O2_1_1_575_815.0974664077_Gas_freq.txt
C10H9N2O2_1_1_575_815.0974664077_Gas_OPT.txt
C10H9NOS4_0_1_1234_1533.6077823619_Gas_OPT2.txt
C10H9NOS4_0_1_1234_1533.6080368116_Gas_OPT2.txt
C10H9NOS4_0_1_274_1525.3801700189_Gas_OPT1.txt
C10H9NOS4_0_1_274_1525.3838548264_Gas_OPT1.txt
C10H9NOS4_0_1_666_1522.8605330741_Gas_TD.txt
C114H88N4O8S4_0_1_2406_28464.6697786002_Gas_OPT.txt
C11H10S4_0_1_357_1385.9656385637_Gas_C2_TTFMe_tzvp.txt
C11H10S4_0_1_357_1385.9656385637_Gas_only.txt
C11H10S4_1_2_357_1388.5516576159_Gas_cat_C2_TTFMe_tzvp.txt
C11H10S4_1_2_357_1388.5516576159_Gas_only.txt
C11H13NiS4_0_2_261_1077.9010124860_Gas_cpni4_bplanB.txt
C11H13NiS4_0_2_261_1077.9010124860_Gas_cpni4_bplanonly.txt
C11H13NiS4_0_2_261_1077.9010124860_Gas_cpni4_bplan.txt
C11H13NiS4_0_2_261_1078.9398891438_Gas_cpni4_b3lyplanonly.txt
C11H13NiS4_0_2_261_1078.9398891438_Gas_cpni4_b3lyplan.txt
C11H13NiS4_0_2_412_2126.7091872926_ent_cpni4_b3lyptzv_neutdS.txt
C11H13NiS4_0_2_412_2126.7092699081_Gas_cpni4_b3lyptzv_neutd.txt
C11H13NiS4_0_2_412_2126.7092699081_Gas_cpni4_b3lyptzv.only.txt
C11H13NiS4_0_2_412_2126.7092699081_Gas_cpni4_b3lyptzvonly.txt
C11H13NiS4_0_2_412_2126.7092699081_Gas_cpni4_b3lyptzv.txt
C11H13NiS4_0_2_412_2128.1782302168_Gas_cpni4_bp86tzv2.txt
C11H13NiS4_0_2_412_2128.1782302168_Gas_cpni4_bp86tzvB.only.txt
C11H13NiS4_0_2_412_2128.1782302168_Gas_cpni4_bp86tzvB.txt
C11H13NiS4_0_2_412_2128.1782302168_Gas_cpni4_bp86tzv_neutd.txt
C11H13NiS4_0_2_412_2128.1782302168_Gas_cpni4_bp86tzvonly.txt
C11H13NiS4_0_2_412_2128.1782302168_Gas_cpni4_bp86tzv.txt
C11H13NiS4_0_2_412_2128.1782366076_ent_cpni4_bp86tzv_neutdS.txt
C11H13NiS4_0_2_412_2128.1782366076_Gas_cpni4_bp86tzv_neuttd2.txt
C11H13NiS4_1_1_412_2130.3149371279_Gas_cpni4_bp86tzv_cattd.txt
C11H13NiS4_1_1_412_2130.3149371279_Gas_cpni4_bp86tzv_cat.txt
C11H13NiS4_1_1_412_2133.1383693496_Gas_cpni4_b3lyptzv_cattd.txt
C11H13NiS4_1_1_412_2133.1383693496_Gas_cpni4_b3lyptzv_cat.txt
C11H13NiS4_-1_1_477_2102.3492111343_Gas_cpni4_b3lyptzv_antd.txt
C11H13NiS4_-1_1_477_2102.3492111343_Gas_cpni4_b3lyptzv_an.txt
C11H13NiS4_-1_1_477_2102.6736889391_Gas_cpni4_bp86tzv_antd.txt
C11H14O2_0_1_437_752.3325182656_Gas_OPT.txt
C11H22LiO6P_0_1_655_1774.2472301128_TetraHydroFuran_OPT.txt
C11H7Cl2N3S6_0_1_1027_2872.3740351646_Gas_freq.txt
C11H7Cl2N3S6_0_1_1027_2872.3740351646_Gas_onlyS.txt
C11H7Cl2N3S6_0_1_1027_2872.3740351646_Gas_OPT.txt
C11H7Cl2N3S6_0_1_1027_2872.3740351646_Gas_TD.txt
C11H7Cl2N3S6_1_2_1027_2879.6040490187_Gas_onlyS.txt
C11H7Cl2N3S6_1_2_1027_2879.6040490187_Gas_only.txt
C11H7Cl2N3S6_1_2_1027_2879.6040490187_Gas_OPT.txt
C11H7Cl2N3S6_1_2_1027_2879.6040490187_Gas_TD.txt
C11H7N3OS4_0_1_331_1794.8558134493_Gas_ttfpym_pbe1dzp_opt_onlyS.txt
C11H7N3OS4_0_1_331_1794.8558134493_Gas_ttfpym_pbe1dzp_opt_only.txt
C11H7N3OS4_0_1_331_1794.8558134493_Gas_ttfpym_pbe1dzp_opt_td2.txt
C11H7N3OS4_0_1_331_1794.8558134493_Gas_ttfpym_pbe1dzp_opt_td.txt
C11H7N3OS4_0_1_331_1794.8558134493_Gas_ttfpym_pbe1dzp_opt.txt
C11H7N3OS4_0_1_331_1801.7527641502_Gas_ttfpym_bpdzp_onlyS.txt
C11H7N3OS4_0_1_331_1801.7527641502_Gas_ttfpym_bpdzp_td.txt
C11H7N3OS4_0_1_331_1801.7527641502_Gas_ttfpym_bpdzp.txt
C11H7N3OS4_0_1_331_1801.7527641502_Gas_ttfpym_pbe1dzp_onlyS.txt
C11H7N3OS4_0_1_331_1801.7527641502_Gas_ttfpym_pbe1dzp_td2.txt
C11H7N3OS4_0_1_331_1801.7527641502_Gas_ttfpym_pbe1dzp_td.txt
C11H7N3OS4_0_1_331_1801.7527641502_Gas_ttfpym_pbe1dzp.txt
C11H8O_0_1_364_604.5738288275_Gas_OPT.txt
C11H9N3O2S4_0_1_947_2028.1895613789_Gas_freq.txt
C11H9N3O2S4_0_1_947_2028.1895613789_Gas_onlyS.txt
C11H9N3O2S4_0_1_947_2028.1895613789_Gas_only.txt
C11H9N3O2S4_0_1_947_2028.1895613789_Gas_OPT.txt
C11H9N3O2S4_0_1_947_2028.1895613789_Gas_TD.txt
C11H9N3O2S4_0_1_947_2029.8254920317_Gas_onlyS.txt
C11H9N3O2S4_0_1_947_2029.8254920317_Gas_only.txt
C11H9N3O2S4_0_1_947_2029.8254920317_Gas_OPT.txt
C11H9N3O2S4_0_1_947_2029.8254920317_Gas_TD.txt
C11H9N3O2S4_1_2_947_2036.8070914233_Gas_freq.txt
C11H9N3O2S4_1_2_947_2036.8070914233_Gas_onlyS.txt
C11H9N3O2S4_1_2_947_2036.8070914233_Gas_only.txt
C11H9N3O2S4_1_2_947_2036.8070914233_Gas_OPT.txt
C11H9N3O2S4_1_2_947_2036.8070914233_Gas_TD.txt
C11H9NOS6_0_1_433_2182.5422922698_Gas_edtTTF-OX_plan_tzvp.txt
C11H9NOS6_0_1_433_2186.1062222530_Gas_edtTTF-OX_plan_tzvp_freq.txt
C11H9NOS6_0_1_433_2186.1062222530_Gas_edtTTF-OX_plan_tzvp_TDCAM.txt
C11H9NOS6_0_1_433_2186.1062222530_Gas_edtTTF-OX_plan_tzvp_TD.txt
C11H9NOS6_0_1_433_2186.1062222530_Gas_edtTTF-OX_plan_tzvp.txt
C11H9NOS6_0_1_433_2186.1062222530_Gas_onlyS.txt
C11H9NOS6_0_1_870_2197.4369730604_Gas_edtTTF-OX_plan_pople.txt
C12F4N4_0_1_500_1380.9338859529_Gas_OPT.txt
C12H10N2O_0_1_335_847.4519660826_Gas_azobenzenol.txt
C12H10N2O_0_1_85_847.4519660826_Gas_NMR.txt
C12H10N2O_0_1_85_847.4519660826_Gas_TD.txt
C12H11NS4_0_1_590_1497.0414808568_Gas_OPT.txt
C12H11NS4_1_2_590_1496.2531209319_Gas_OPT.txt
C12H12I2_0_1_412_1683.3206858692_Gas_BiBco.txt
C12H12I2_0_1_412_1683.3206858692_Gas_only.txt
C12H12I2_0_1_658_1696.8172309371_Gas_BiBco_pbe1_Sl.txt
C12H12I2_0_1_658_1696.8172309371_Gas_only_pbe1.txt
C12H12NS4_1_1_599_1513.4186429270_Gas_OPT.txt
C12H12NS4_1_1_599_1530.9469189028_Gas_OPT.txt
C12H12S8_0_1_1024_2739.3024542312_Gas_freq.txt
C12H12S8_0_1_1024_2739.3024542312_Gas_only.txt
C12H12S8_0_1_1024_2739.3024542312_Gas_OPT.txt
C12H12S8_0_1_1024_2739.3024542312_Gas_TD_S.txt
C12H12S8_0_1_1024_2768.8343215537_Gas_freq.txt
C12H12S8_0_1_1024_2768.8343215537_Gas_only.txt
C12H12S8_0_1_1024_2768.8343215537_Gas_OPT.txt
C12H12S8_0_1_1024_2768.8343215537_Gas_TD_S.txt
C12H12S8_0_1_1024_2768.8509818910_Gas_freq.txt
C12H12S8_0_1_1024_2768.8509818910_Gas_only.txt
C12H12S8_0_1_1024_2768.8509818910_Gas_OPT.txt
C12H12S8_0_1_1024_2768.8509818910_Gas_TD_S.txt
C12H12S8_0_1_1024_2768.9169427936_Gas_freq.txt
C12H12S8_0_1_1024_2768.9169427936_Gas_only.txt
C12H12S8_0_1_1024_2768.9169427936_Gas_OPT.txt
C12H12S8_0_1_1024_2768.9169427936_Gas_TD_S.txt
C12H12S8_0_1_1024_2768.9185395711_Gas_freq.txt
C12H12S8_0_1_1024_2768.9185395711_Gas_only.txt
C12H12S8_0_1_1024_2768.9185395711_Gas_OPT.txt
C12H12S8_0_1_1024_2768.9185395711_Gas_TD_S.txt
C12H14_0_1_534_683.3167643848_Gas_BcoCC_D3h_freq.txt
C12H14_0_1_534_683.3167643848_Gas_BcoCC_D3h_TD.txt
C12H14_0_1_534_683.3167643848_Gas_BcoCC_D3h.txt
C12H14_0_1_534_683.3167643848_Gas_onlyS.txt
C12H14_0_1_534_683.3167643848_Gas_only.txt
C12H14_0_1_534_683.5980780886_Gas_BcoCC_D3_v2_freq.txt
C12H14_0_1_534_683.5980780886_Gas_BcoCC_D3_v2_TD.txt
C12H14_0_1_534_683.5980780886_Gas_BcoCC_D3_v2.txt
C12H14_0_1_534_683.5980780886_Gas_onlyS.txt
C12H14_0_1_534_683.5980780886_Gas_only.txt
C12H14_0_1_534_683.9379390149_Gas_BcoCC_D3_freq.txt
C12H14_0_1_534_683.9379390149_Gas_BcoCC_D3_TD.txt
C12H14_0_1_534_683.9379390149_Gas_BcoCC_D3.txt
C12H14BrNO_0_1_663_1361.8494734562_Gas_OPT.txt
C12H14N2_1_2_392_818.9667551447_Gas_MVp_tdcam.txt
C12H14N2_1_2_392_818.9667551447_Gas_MVp_td.txt
C12H14N2_1_2_392_818.9667551447_Gas_MVp.txt
C12H14N2_2_1_336_819.6702407162_Gas_only.txt
C12H14N2_2_1_392_817.9839097157_Gas_MV2p_90SP.txt
C12H14N2_2_1_392_818.3723372539_Gas_MV2p_60SP.txt
C12H14N2_2_1_392_819.2102345479_Gas_MV2p_30SP.txt
C12H14N2_2_1_392_819.5715984648_Gas_MV2p_freq.txt
C12H14N2_2_1_392_819.5715984648_Gas_MV2p_tdcam.txt
C12H14N2_2_1_392_819.5715984648_Gas_MV2p_td.txt
C12H14N2_2_1_392_819.5715984648_Gas_MV2p.txt
C12H14N2_2_1_392_819.5715984648_Gas_onlyS.txt
C12H14N2_2_1_392_819.5715984648_Gas_only.txt
C12H14N2_2_1_392_820.2696654519_Gas_MV2p_45SP.txt
C12H14N2_2_1_392_820.3277724658_Gas_MV2p_43_freq.txt
C12H14N2_2_1_392_820.3277724658_Gas_MV2p_43_tdcam.txt
C12H14N2_2_1_392_820.3277724658_Gas_MV2p_43_td.txt
C12H14N2_2_1_392_820.3277724658_Gas_MV2p_90.txt
C12H14N2_2_1_392_820.3277724658_Gas_onlyS.txt
C12H14N2_2_1_392_820.3277724658_Gas_only.txt
C12H14N2_2_1_392_820.3277727410_Gas_MV2p_30.txt
C12H14N2_2_1_392_820.3285331270_Gas_MV2p_60.txt
C12H14N2_2_1_392_820.4256084540_Gas_MV2p_40SP.txt
C12H14N2_2_1_392_820.5804453833_Gas_MV2p_35SP.txt
C12H14N2_2_1_392_820.8675508466_Gas_MV2p_25SP.txt
C12H14N2_2_1_392_820.9898681264_Gas_MV2p_20SP.txt
C12H14N2_2_1_392_821.0916716563_Gas_MV2p_15SP.txt
C12H14N2_2_1_392_821.1688052216_Gas_MV2p_10SP.txt
C12H14N2_2_1_392_821.2179009342_Gas_MV2p_05SP.txt
C12H14N2O2_2_1_436_1029.8356561332_Gas_MoV2p_freq.txt
C12H14N2O2_2_1_436_1029.8356561332_Gas_MoV2p_tdcam.txt
C12H14N2O2_2_1_436_1029.8356561332_Gas_MoV2p_td.txt
C12H18LiO4PS6_0_1_772_3620.8240331840_TetraHydroFuran_OPT.txt
C12H18LiO4PS6_0_1_772_3620.8240334436_TetraHydroFuran_OPT.txt
C12H18LiO4PS6_0_1_772_3629.6766109309_Gas_OPT.txt
C12H18O4PS6_-1_1_747_3527.1580043618_TetraHydroFuran_OPT.txt
C12H18O4PS6_-1_1_747_3530.2948953679_Gas_OPT.txt
C12H6S3_0_1_582_1235.7469291152_Gas_BTT_C3h_TD.txt
C12H6S3_0_1_582_1235.7469291152_Gas_BTT_C3h_tzvpp.txt
C12H6S3_0_1_582_1237.5916080195_Gas_BTT_Cs_TD.txt
C12H6S3_0_1_582_1237.5916080195_Gas_BTT_Cs_tzvpp.txt
C12H8N2O2S4_0_1_348_1931.4379159755_Gas_ttfNO_bpdzp_onlyS.txt
C12H8N2O2S4_0_1_348_1931.4379159755_Gas_ttfNO_bpdzp_td.txt
C12H8N2O2S4_0_1_348_1931.4379163270_Gas_ttfNO_bpdzp_cvg.txt
C12H8N2O2S4_0_1_348_1931.4379819296_Gas_ttfNO_bpdzp_td30.txt
C12H8N2O2S4_0_1_348_1947.6067407575_Gas_onlyS.txt
C12H8N2O2S4_0_1_348_1947.6067407575_Gas_only.txt
C12H8N2O2S4_0_1_348_1947.6067407575_Gas_TTFNO_Cs_opt.txt
C12H8N2O2S4_0_1_348_1947.6067407575_Gas_TTFNO_Cs_td.txt
C12H8N2O2S4_0_1_348_1951.3213419402_Gas_ttfNO_pbe1dzp_onlyS.txt
C12H8N2O2S4_0_1_348_1951.3213419402_Gas_ttfNO_pbe1dzp_only.txt
C12H8N2O2S4_0_1_348_1951.3213419402_Gas_ttfNO_pbe1dzp_td2.txt
C12H8N2O2S4_0_1_348_1951.3213419402_Gas_ttfNO_pbe1dzp_td.txt
C12H8N2O2S4_0_1_348_1951.3213419402_Gas_ttfNO_pbe1dzp.txt
C12H8N2O2S4_0_1_348_1951.3213602609_Gas_ttfNOexc_pbe1dzp.txt
C12H8N2OS4_0_1_333_1774.7918110780_Gas_ttfN_bpdzp_cvg.txt
C12H8N2OS4_0_1_333_1774.7918118718_Gas_ttfN_bpdzp_onlyS.txt
C12H8N2OS4_0_1_333_1774.7918118718_Gas_ttfN_bpdzp_td.txt
C12H8N2OS4_0_1_333_1774.7918538044_Gas_ttfN_bpdzp_td30.txt
C12H8N2OS4_0_1_333_1792.4146264680_Gas_ttfN_pbe1dzp_onlyS.txt
C12H8N2OS4_0_1_333_1792.4146264680_Gas_ttfN_pbe1dzp_only.txt
C12H8N2OS4_0_1_333_1792.4146264680_Gas_ttfN_pbe1dzp_td2.txt
C12H8N2OS4_0_1_333_1792.4146264680_Gas_ttfN_pbe1dzp_td.txt
C12H8N2OS4_0_1_333_1792.4146264680_Gas_ttfN_pbe1dzp.txt
C12H8N4_2_1_400_908.0766608549_Gas_CNV2p_freq.txt
C12H8N4_2_1_400_908.0766608549_Gas_CNV2p_tdcam.txt
C12H8N4_2_1_400_908.0766608549_Gas_CNV2p_td.txt
C12H8O2S6_0_1_456_2321.7279859107_Gas_TTFquinoneSMe.txt
C12H8O2S6_0_1_536_2322.4035867575_Gas_onlyS.txt
C12H8O2S6_0_1_536_2322.4035867575_Gas_only.txt
C12H8O2S6_0_1_536_2322.4035867575_Gas_ttfquinonesme_tzPd_freq.txt
C12H8O2S6_0_1_536_2322.4035867575_Gas_ttfquinonesme_tzPd.txt
C12H8S8_0_1_1484_2866.7042752338_Gas_OPT_D2h.txt
C12H8S8_0_1_956_2731.0036614578_Gas_ttf_inter_pbe0_tzPd.txt
C13H10O_0_1_260_769.3799280607_Gas_OPT_S.txt
C13H10O_0_1_378_769.9604682067_E1PBE 6-3_OPT_MPCM.txt
C13H10O_0_1_378_770.1772555621_Gas_NMR.txt
C13H10O_0_1_378_770.1772555621_Gas_OPT_M.txt
C13H10O_0_1_696_771.5067586503_Ethanol_OPT.txt
C13H10O_0_1_696_771.5067586503_Ethanol_TD.txt
C13H10O_0_1_696_771.6399484804_CycloHexane_OPT.txt
C13H10O_0_1_696_771.6399484804_CycloHexane_TD.txt
C13H10O_0_1_696_771.7123970345_Gas_OPT_L.txt
C13H10O_0_1_696_771.7301153951_Gas_OPT.txt
C13H10O_0_1_696_771.7301153951_Gas_TD.txt
C13H12O4S3_0_1_984_1919.5499080940_Gas_onlyS.txt
C13H12O4S3_0_1_984_1919.5499080940_Gas_only.txt
C13H12O4S3_0_1_984_1919.5499080940_Gas_OPT.txt
C13H12O4S3_0_1_984_1919.5499080940_Gas_TD.txt
C13H12O4S3_0_1_984_1920.4478212692_Gas_onlyS.txt
C13H12O4S3_0_1_984_1920.4478212692_Gas_only.txt
C13H12O4S3_0_1_984_1920.4478212692_Gas_OPT.txt
C13H12O4S3_0_1_984_1920.4478212692_Gas_TD.txt
C13H12O4S3_0_1_984_1920.9937615946_Gas_freq.txt
C13H12O4S3_0_1_984_1920.9937615946_Gas_onlyS.txt
C13H12O4S3_0_1_984_1920.9937615946_Gas_only.txt
C13H12O4S3_0_1_984_1920.9937615946_Gas_OPT.txt
C13H12O4S3_0_1_984_1920.9937615946_Gas_TD.txt
C13H12O4S3_0_1_984_1935.9455993740_Gas_onlyS.txt
C13H12O4S3_0_1_984_1935.9455993740_Gas_only.txt
C13H12O4S3_0_1_984_1935.9455993740_Gas_OPT.txt
C13H12O4S3_0_1_984_1935.9455993740_Gas_TD.txt
C13H12O4S3_0_1_984_1935.9976461070_Gas_onlyS.txt
C13H12O4S3_0_1_984_1935.9976461070_Gas_only.txt
C13H12O4S3_0_1_984_1935.9976461070_Gas_OPT.txt
C13H12O4S3_0_1_984_1935.9976461070_Gas_TD.txt
C13H12O4S3_0_1_984_1939.2493061986_Gas_freq.txt
C13H12O4S3_0_1_984_1939.2493061986_Gas_onlyS.txt
C13H12O4S3_0_1_984_1939.2493061986_Gas_only.txt
C13H12O4S3_0_1_984_1939.2493061986_Gas_OPT.txt
C13H12O4S3_0_1_984_1939.2493061986_Gas_TD.txt
C13H6Br2O_0_1_300_1552.6458308167_Gas_Br2fluorenone.txt
C13H7Br2NS_0_1_743_1744.1609080924_Gas_OPT.txt
C13H8BrNS_0_1_698_1301.3820528690_Gas_OPT.txt
C13H8BrNS_0_1_698_1321.9881058406_Gas_OPT.txt
C13H8O_0_1_250_775.6765133872_Gas_fluorenone.txt
C13H8O_0_1_250_775.6765150033_Gas_onlyHir.txt
C13H8O_0_1_250_775.6765150033_Gas_onlyMK.txt
C13H8O_0_1_250_775.6765150033_Gas_onlyS.txt
C13H9NS_0_1_653_928.0696456576_Gas_OPT.txt
C14H10_0_1_316_766.8118060648_Gas_SVP.txt
C14H10_0_1_316_766.8274343089_Gas_OPT.txt
C14H10_0_1_596_769.9493066334_Gas_OPTbis.txt
C14H10_0_1_596_769.9508903261_Gas_OPT.txt
C14H10_0_1_696_769.9995997108_Gas_IR.txt
C14H10_0_1_696_769.9995997108_Gas_OPT.txt
C14H10_0_1_696_769.9995997108_Gas_TD_T.txt
C14H10_0_1_696_769.9995997108_Gas_TD.txt
C14H10_0_1_80_760.8363524368_Gas_OPT.txt
C14H12N4_2_1_468_1112.7792882471_Gas_CMV2p_freq.txt
C14H12N4_2_1_468_1112.7792882471_Gas_CMV2p_tdcam.txt
C14H12N4_2_1_468_1112.7792882471_Gas_CMV2p_td.txt
C14H16LiO4PS6_0_1_806_3860.9536236599_Gas_OPT.txt
C14H16LiO4PS6_0_1_806_3861.6267469188_TetraHydroFuran_OPT.txt
C14H17NO2_0_1_289_1121.3925323164_Gas_OPT.txt
C14H17NO2_0_1_289_1136.1229501700_Gas_OPT.txt
C14H17NO2_0_1_748_1145.2642323379_Gas_OPT.txt
C14H18LiO4PS2_0_1_706_2374.8020503313_TetraHydroFuran_OPT.txt
C14H18LiO8PS6_0_1_922_4701.5727175083_TetraHydroFuran_OPT.txt
C14H18O8PS6_-1_1_897_4504.2411270861_Gas_OPT.txt
C14H20LiO7P_0_1_739_2170.6326606256_TetraHydroFuran_OPT.txt
C14H8O2_0_1_320_978.4078656192_Gas_SVP.txt
C14H8O2_0_1_744_982.4052986003_Gas_IR.txt
C14H8O2_0_1_744_982.4052986003_Gas_OPT.txt
C14H8O2_0_1_744_982.4052986003_Gas_TD.txt
C14H8O4_0_1_382_1230.5354751613_Gas_alizarin.txt
C14H8O4_0_1_98_1230.5354751613_Gas_NMR.txt
C14H8O4_0_1_98_1230.5354751613_Gas_TD.txt
C14H8O6S4_0_1_512_2637.9946858792_Gas_ttfquinonesme.txt
C14H8O6S4_0_1_512_2637.9977757128_Gas_ttfquinoneester.txt
C14H8O6S4_0_1_608_2637.3373633958_Gas_only.txt
C14H8O6S4_0_1_608_2637.3373633958_Gas_ttfquinoneester_tzPd.txt
C14H9BrN2S7_0_1_1006_3451.7628021235_Gas_OPT.txt
C15H11N3S4_0_1_1055_2147.5158747233_Gas_onlyS.txt
C15H11N3S4_0_1_1055_2147.5158747233_Gas_only.txt
C15H11N3S4_0_1_1055_2147.5158747233_Gas_OPT.txt
C15H11N3S4_0_1_1055_2147.5158747233_Gas_TD.txt
C15H11N3S4_0_1_1055_2230.9418263165_Gas_onlyS.txt
C15H11N3S4_0_1_1055_2230.9418263165_Gas_only.txt
C15H11N3S4_0_1_1055_2230.9418263165_Gas_TD.txt
C15H11N3S4_0_1_1055_2230.9418263166_Gas_OPT.txt
C15H11NO4S4_0_1_147_2452.3443187658_Gas_fpr361_nosym.txt
C15H11NO4S4_0_1_942_2496.9235885802_Gas_fpr361_Cs_tzvpp.txt
C15H11NO4S4_0_1_942_2496.9235885802_Gas_onlyS.txt
C15H11NO4S4_0_1_942_2496.9235885802_Gas_TD.txt
C15H15N3O2_0_1_455_1406.4640355902_Gas_rouge_methyle_acide.txt
C15H16O5_0_1_840_1592.5444294686_Dichloromethane_OPT.txt
C15H16O5_0_1_840_1603.2081159049_Gas_OPT.txt
C15H16O5_0_1_840_1615.2388382384_Gas_OPT.txt
C15H6ClN3S8_0_1_1215_3642.5475774478_Gas_freq.txt
C15H6ClN3S8_0_1_1215_3642.5475774478_Gas_OPT.txt
C15H6ClN3S8_0_1_1215_3642.5475774478_Gas_TD.txt
C15H6ClN3S8_0_1_1215_3701.6112932554_Gas_freq.txt
C15H6ClN3S8_0_1_1215_3701.6112932554_Gas_OPT.txt
C15H6ClN3S8_0_1_1215_3701.6112932554_Gas_TD.txt
C15H6ClN3S8_0_1_444_3680.6285442279_Gas_SVP.txt
C15H6ClN3S8_1_2_1215_3649.8059388310_Gas_freq.txt
C15H6ClN3S8_1_2_1215_3649.8059388310_Gas_OPT.txt
C15H6ClN3S8_1_2_1215_3649.8059388310_Gas_TD.txt
C15H6ClN3S8_1_2_1215_3713.8449550781_Gas_OPT.txt
C15H6ClN3S8_1_2_1215_3713.8449550781_Gas_TD.txt
C15H7N3S8_0_1_1183_3294.9144909335_Gas_freq.txt
C15H7N3S8_0_1_1183_3294.9144909335_Gas_OPT.txt
C15H7N3S8_0_1_1183_3294.9144909335_Gas_TD.txt
C15H7N3S8_0_1_1183_3367.2744143600_Gas_OPT.txt
C15H7N3S8_0_1_1183_3367.2744143600_Gas_TD.txt
C15H7N3S8_1_2_1183_3301.4578196144_Gas_OPT.txt
C15H7N3S8_1_2_1183_3301.4578196144_Gas_TD.txt
C15H7N3S8_1_2_1183_3378.6632245012_Gas_OPT.txt
C16H10N2O2_0_1_830_1386.8965484680_Gas_OPT.txt
C16H10O3S2_0_1_613_1861.6271902678_Gas_OPT.txt
C16H11FeN7S5_-2_5_831_3706.2444369500_Gas_hMVFe_PBE_high2_td2.txt
C16H11FeN7S5_-2_5_831_3706.2444369500_Gas_hMVFe_PBE_high2_td.txt
C16H11FeN7S5_-2_5_831_3706.2444369500_Gas_hMVFe_PBE_high2.txt
C16H11FeN7S5_-2_5_831_3706.2444369500_Gas_onlyS.txt
C16H11FeN7S5_-2_5_831_3706.2444369500_Gas_only.txt
C16H12O3_0_1_490_1354.0442571868_Gas_freq.txt
C16H12O3_0_1_490_1354.0442571868_Gas_only.txt
C16H12O3_0_1_490_1354.0442571868_Gas_OPT.txt
C16H14O3_0_1_313_1419.9965560128_Gas_SVP.txt
C16H14O3_0_1_502_1390.2437079501_Gas_End.txt
C16H14O3_0_1_502_1391.4520954414_Gas_only.txt
C16H14O3_0_1_502_1391.4520954414_Gas_OPT.txt
C16H14O3_0_1_502_1419.9380061681_Gas_freq.txt
C16H14O3_0_1_502_1419.9380061681_Gas_onlyS.txt
C16H14O3_0_1_502_1419.9380061681_Gas_only.txt
C16H14O3_0_1_502_1419.9380061681_Gas_OPT.txt
C16H16LiO4PS2_0_1_740_2580.3394463487_TetraHydroFuran_OPT.txt
C16H16N2O2S6_0_1_1096_3298.2179453890_Gas_SS_tt_edtTTF_MeBOX_d2tzvpp.txt
C16H16N2O2S6_0_1_1206_3293.4779633651_Gas_SS_cc_edtTTF_MeBOX_pople.txt
C16H16N2O2S6_0_1_1206_3298.5970495774_Gas_SS_tt_edtTTF_MeBOX_pople_only.txt
C16H16N2O2S6_0_1_1206_3298.5970495978_Gas_SS_tt_edtTTF_MeBOX_pople.txt
C16H16N2O2S6_0_1_1206_3299.1321001847_Gas_SS_ct_edtTTF_MeBOX_pople.txt
C16H16N2O2S6_0_1_1206_3305.5145594839_Gas_SS_tc_edtTTF_MeBOX_pople.txt
C16H16N2O2S6_0_1_608_3272.0377311875_Gas_SS_cc_edtTTF_MeBOX_tzvp_TD.txt
C16H16N2O2S6_0_1_608_3272.0377311875_Gas_SS_cc_edtTTF_MeBOX_tzvp.txt
C16H16N2O2S6_0_1_608_3277.1082287753_Gas_SS_tt_edtTTF_MeBOX_tzvp_TD.txt
C16H16N2O2S6_0_1_608_3277.1082287753_Gas_SS_tt_edtTTF_MeBOX_tzvp.txt
C16H16N2O2S6_0_1_608_3278.2771916010_Gas_SS_ct_edtTTF_MeBOX_tzvp_freq.txt
C16H16N2O2S6_0_1_608_3278.2771916010_Gas_SS_ct_edtTTF_MeBOX_tzvp_TD.txt
C16H16N2O2S6_0_1_608_3278.2771916010_Gas_SS_ct_edtTTF_MeBOX_tzvp.txt
C16H16N2O2S6_0_1_608_3279.4803492794_Gas_onlyS.txt
C16H16N2O2S6_0_1_608_3279.4803492794_Gas_SS_cc_edtTTF_MeBOX_tzvp_freq.txt
C16H16N2O2S6_0_1_608_3279.4803492794_Gas_SS_cc_edtTTF_MeBOX_tzvp_TDCAM.txt
C16H16N2O2S6_0_1_608_3279.4803492794_Gas_SS_cc_edtTTF_MeBOX_tzvp_TD.txt
C16H16N2O2S6_0_1_608_3279.4803492794_Gas_SS_cc_edtTTF_MeBOX_tzvp.txt
C16H16N2O2S6_0_1_608_3285.3587429465_Gas_SS_tc_edtTTF_MeBOX_tzvp_TD.txt
C16H16N2O2S6_0_1_608_3285.3587429465_Gas_SS_tc_edtTTF_MeBOX_tzvp.txt
C16H16N2O2S6_0_1_608_3285.5324587369_Gas_onlyS.txt
C16H16N2O2S6_0_1_608_3285.5324587369_Gas_SS_ct_edtTTF_MeBOX_tzvp_freq.txt
C16H16N2O2S6_0_1_608_3285.5324587369_Gas_SS_ct_edtTTF_MeBOX_tzvp_TDCAM.txt
C16H16N2O2S6_0_1_608_3285.5324587369_Gas_SS_ct_edtTTF_MeBOX_tzvp_TD.txt
C16H16N2O2S6_0_1_608_3285.5324587369_Gas_SS_ct_edtTTF_MeBOX_tzvp.txt
C16H16N2O2S6_0_1_608_3285.7275225823_Gas_onlyS.txt
C16H16N2O2S6_0_1_608_3285.7275225823_Gas_SS_tt_edtTTF_MeBOX_tzvp_TDCAM.txt
C16H16N2O2S6_0_1_608_3285.7275225823_Gas_SS_tt_edtTTF_MeBOX_tzvp_TD.txt
C16H16N2O2S6_0_1_608_3285.7275225823_Gas_SS_tt_edtTTF_MeBOX_tzvp.txt
C16H16N2O2S6_0_1_608_3293.0494795650_Gas_onlyS.txt
C16H16N2O2S6_0_1_608_3293.0494795650_Gas_SS_tc_edtTTF_MeBOX_tzvp_freq.txt
C16H16N2O2S6_0_1_608_3293.0494795650_Gas_SS_tc_edtTTF_MeBOX_tzvp_TDCAM.txt
C16H16N2O2S6_0_1_608_3293.0494795650_Gas_SS_tc_edtTTF_MeBOX_tzvp_TD.txt
C16H16N2O2S6_0_1_608_3293.0494795650_Gas_SS_tc_edtTTF_MeBOX_tzvp.txt
C16H16N2O2S6_0_1_846_3291.6578114165_Gas_SS_tt_edtTTF_MeBOX_pople_2.txt
C16H16N2S2_0_1_468_1656.4468394672_Gas_OPT.txt
C16H17N2O2S6_1_1_448_3344.1200510630_Gas_OPT.txt
C16H18N3S_1_1_122_1586.9156514582_Gas_NMR.txt
C16H18N3S_1_1_122_1586.9156514582_Gas_TD.txt
C16H18N3S_1_1_474_1586.9156514582_Gas_bleu_methylene.txt
C16H18N3S_1_1_474_1586.9156514582_Gas_bleu_methyle.txt
C16H20LiO6PS6_0_1_938_4683.7456758900_TetraHydroFuran_OPT.txt
C16H20LiO6PS6_0_1_938_4695.3305338249_Gas_OPT.txt
C16H21NS2_0_1_335_1667.3850768280_Gas_DtpAlk_dzp.txt
C16H21NS2_0_1_655_1670.9600328755_Gas_DtpAlk_tzp_TD.txt
C16H21NS2_0_1_655_1670.9600328755_Gas_DtpAlk_tzp.txt
C16H21NS2_0_1_655_1670.9600328755_Gas_onlyS.txt
C16H21NS2_1_2_655_1668.8990873768_Gas_cat_DtpAlk_tzp_TD.txt
C16H21NS2_1_2_655_1668.8990873768_Gas_cat_DtpAlk_tzp.txt
C16H21NS2_1_2_655_1668.8990873768_Gas_onlyS.txt
C17H10Br2OS4_0_1_1050_4064.7353184099_Gas_OPT.txt
C17H10OS4_0_1_646_2172.9129528963_Gas_OPT.txt
C17H10OS4_0_1_646_2207.1555282397_Gas_OPT.txt
C17H10OS4_0_1_646_2224.0492823856_Gas_OPT.txt
C17H11OS4_1_1_654_2212.0148626032_Gas_OPT.txt
C17H11OS4_1_1_654_2235.9444944572_Gas_OPT.txt
C17H11OS4_1_1_654_2243.3132033513_Gas_OPT.txt
C17H11OS4_1_1_654_2254.3449038476_Gas_OPT.txt
C17H11OS4_1_1_654_2254.3449039399_Gas_DZP.txt
C17H15N3S4_0_1_1193_2442.0423267600_Gas_freq.txt
C17H15N3S4_0_1_1193_2442.0423267600_Gas_onlyS.txt
C17H15N3S4_0_1_1193_2442.0423267600_Gas_only.txt
C17H15N3S4_0_1_1193_2442.0423267600_Gas_TD.txt
C17H15N3S4_0_1_1193_2528.3561329940_Gas_onlyS.txt
C17H15N3S4_0_1_1193_2528.3561329940_Gas_only.txt
C17H15N3S4_0_1_1193_2528.3561329940_Gas_OPT.txt
C17H15N3S4_0_1_1193_2528.3561329940_Gas_TD.txt
C17H16IN_0_1_482_1690.6048743152_Gas_BcoPyI.txt
C17H16IN_0_1_482_1690.6048743152_Gas_only.txt
C17H18O5P_-1_1_723_2107.0698936181_Gas_OPT.txt
C17H20LiO6P_0_1_789_2414.4185568886_TetraHydroFuran_OPT.txt
C17H9Br2S4_1_1_1001_3725.5107500164_Gas_OPT.txt
C189H70N8O8S4_0_1_3291_42991.8516992606_Gas_OPT.txt
C18H10N4O4S4_0_1_502_3283.0305643879_Gas_TTFbisNOoutH_pbe1dzp_sp.txt
C18H10N4O4S4_-2_1_502_3230.8239684204_Gas_onlyS.txt
C18H10N4O4S4_-2_1_502_3230.8239684204_Gas_only.txt
C18H10N4O4S4_-2_1_502_3230.8239684204_Gas_TTFbisNOoutH_pbe1dzp_opttd.txt
C18H10N4O4S4_-2_1_502_3230.8239684204_Gas_TTFbisNOoutH_pbe1dzp_opt.txt
C18H12N4O4S4_0_1_506_3262.5004625183_Gas_onlyS.txt
C18H12N4O4S4_0_1_506_3262.5004625183_Gas_only.txt
C18H12N4O4S4_0_1_506_3262.5004625183_Gas_TTFbisNO_trans_opt.txt
C18H12N4O4S4_0_1_506_3262.5004625183_Gas_TTFbisNO_trans_td.txt
C18H12N4O4S4_0_1_506_3300.9189460671_Gas_onlyS.txt
C18H12N4O4S4_0_1_506_3300.9189460671_Gas_only.txt
C18H12N4O4S4_0_1_506_3300.9189460671_Gas_TTFbisNO_C2v_opt.txt
C18H12N4O4S4_0_1_506_3300.9189460671_Gas_TTFbisNO_C2v_td.txt
C18H12N4O4S4_0_1_506_3320.0623395609_Gas_onlyS.txt
C18H12N4O4S4_0_1_506_3320.0623395609_Gas_only.txt
C18H12N4O4S4_0_1_506_3320.0623395609_Gas_TTFbisNO_pbe1dzp_opt.txt
C18H12N4O4S4_0_1_506_3320.0623395609_Gas_TTFbisNO_pbe1dzp_TDopt.txt
C18H12N4O4S4_0_1_506_3344.9150190597_Gas_onlyS.txt
C18H12N4O4S4_0_1_506_3344.9150190597_Gas_only.txt
C18H12N4O4S4_0_1_506_3344.9150190597_Gas_TTFbisNO_pbe1dzp_sp.txt
C18H12N4O4S4_0_1_506_3344.9150190597_Gas_TTFbisNO_pbe1dzp_TDsol.txt
C18H13N_0_1_311_1278.0327938603_Gas_OPT.txt
C18H13N_0_1_725_1284.0545419745_Gas_OPT.txt
C18H14O6S4_0_1_732_3256.3756982047_Gas_OPT.txt
C18H15N_0_1_315_1295.4524611836_Gas_only_B2P.txt
C18H15N_0_1_315_1295.4524611836_Gas_OPT.txt
C18H15N_0_1_315_1299.0950869116_Gas_only_PBE.txt
C18H15N_0_1_315_1299.0950869116_Gas_OPT.txt
C18H15N_0_1_387_1296.0240560838_Gas_only_B2P.txt
C18H15N_0_1_387_1296.0240560838_Gas_OPT.txt
C18H15N_0_1_387_1300.7912698001_Gas_only_PBE.txt
C18H15N_0_1_387_1300.7912698001_Gas_OPT.txt
C18H15N_0_1_391_1294.0298216526_Gas_only_B2P.txt
C18H15N_0_1_391_1294.0298216526_Gas_OPT.txt
C18H15N_0_1_391_1298.1167653879_Gas_only_PBE.txt
C18H15N_0_1_391_1298.1167653879_Gas_OPT.txt
C18H15N_0_1_391_1298.1167653879_Gas_Polar.txt
C18H15N_0_1_463_1295.5616894677_Gas_only_B2P.txt
C18H15N_0_1_463_1295.5616894677_Gas_OPT.txt
C18H15N_0_1_463_1300.5468694928_Gas_only_PBE.txt
C18H15N_0_1_463_1300.5468694928_Gas_OPT.txt
C18H15N_0_1_595_1294.8389356944_Gas_OPT.txt
C18H15N_0_1_818_1300.7953879711_Gas_only_PBE.txt
C18H15N_0_1_818_1300.7953879711_Gas_OPT.txt
C18H15N_0_1_856_1303.3231048893_Gas_only_PBE.txt
C18H15N_0_1_856_1303.3231048893_Gas_OPT.txt
C18H15N_0_1_856_1303.3231048893_Gas_Polar.txt
C18H15N_-1_2_856_1303.3231048893_Gas_SP_anion.txt
C18H16O4S2_0_1_1192_2348.1346709627_Gas_only.txt
C18H16O4S2_0_1_1192_2348.1346709627_Gas_OPT.txt
C18H16O4S2_0_1_1192_2348.1346709627_Gas_TD.txt
C18H16O4S2_0_1_1192_2348.1936621110_Gas_test.txt
C18H16O4S2_0_1_1192_2348.1937898519_Gas_freq.txt
C18H16O4S2_0_1_1192_2348.1937898519_Gas_NTO_1.txt
C18H16O4S2_0_1_1192_2348.1937898519_Gas_old_test.txt
C18H16O4S2_0_1_1192_2348.1937898519_Gas_onlyS.txt
C18H16O4S2_0_1_1192_2348.1937898519_Gas_only.txt
C18H16O4S2_0_1_1192_2348.1937898519_Gas_OPT.txt
C18H16O4S2_0_1_1192_2348.1937898519_Gas_TD.txt
C18H16O4S2_0_1_1192_2353.8685972097_Acetonitrile_OPT.txt
C18H16O4S2_0_1_1192_2353.8685972097_Acetonitrile_TD.txt
C18H16O4S2_0_1_1192_2353.8685972097_Gas_onlyS.txt
C18H16O4S2_0_1_1192_2353.8685972097_Gas_only.txt
C18H16O4S2_0_1_1192_2354.8709933853_Gas_onlyS.txt
C18H16O4S2_0_1_1192_2354.8709933853_Gas_only.txt
C18H16O4S2_0_1_1192_2354.8709933853_Gas_OPT.txt
C18H16O4S2_0_1_1192_2354.8709933853_Gas_TD.txt
C18H20O5P_-1_1_764_2276.3335572235_Gas_OPT.txt
C19H11N3S4_0_1_1048_2595.8057091353_Gas_freq.txt
C19H11N3S4_0_1_1048_2595.8057091353_Gas_only.txt
C19H11N3S4_0_1_1048_2595.8057091353_Gas_TD.txt
C19H12N2OS2_0_1_704_2137.9892502882_Gas_OPT.txt
C19H12N2OS2_0_1_704_2143.8746908942_Gas_OPT.txt
C19H13N2OS2_1_1_712_2176.7675896388_Gas_OPT.txt
C19H13N2OS2_1_1_712_2180.5475221891_Gas_OPT.txt
C19H14N2OS2_2_1_720_2176.4052203459_Gas_OPT.txt
C19H14O6S4_0_1_754_3415.2307086135_Gas_OPT.txt
C19H14O6S4_0_1_754_3449.0529528164_Gas_monoadd_CpH_tzPd_freq.txt
C19H14O6S4_0_1_754_3449.0529528164_Gas_monoadd_CpH_tzPd.txt
C19H14OS2_0_1_670_1908.2317471737_Gas_OPT.txt
C19H14OS4_0_1_728_2499.6654444902_Gas_OPT.txt
C19H14OS4_0_1_728_2507.6215028197_Gas_OPT.txt
C19H14OS4_0_1_728_2614.4703468318_Gas_OPT.txt
C19H15N2OS2_3_1_728_2191.1011451885_Gas_OPT.txt
C19H15N2OS2_3_1_728_2193.7230262611_Gas_OPT.txt
C19H15OS2_1_1_678_1940.1508107287_Gas_OPT.txt
C19H15OS4_1_1_736_2545.6236361916_Gas_OPT.txt
C19H15OS4_1_1_736_2641.8266564966_Gas_OPT.txt
C19H16ClO_-1_1_1067_1717.5225126106_Gas_OPT.txt
C19H16N2OS2_0_1_736_2242.8321724063_Gas_OPT.txt
C19H16N2OS2_0_1_736_2266.5153533210_Gas_OPT.txt
C19H17N2OS2_1_1_744_2284.1499851096_Gas_OPT.txt
C19H17N2OS2_1_1_744_2306.8870307189_Gas_OPT.txt
C19H18N2_0_1_570_1596.4818151438_Gas_only.txt
C19H18N2_0_1_570_1596.4818151438_Gas_trogerdiene_tzPd.txt
C19H22O5_0_1_1036_2196.0252170929_Dichloromethane_OPT.txt
C19H22O5_0_1_1036_2199.5706968886_Gas_OPT.txt
C19H22O5_0_1_1036_2204.7354534570_Dichloromethane_OPT.txt
C19H22O5_0_1_1036_2206.0083193451_Gas_OPT.txt
C19H22O5P_-1_1_805_2475.1682225974_Gas_OPT.txt
C20H12N2_0_1_368_1309.3673875155_Gas_PhPy2_D2h_dzp.txt
C20H12N2_0_1_856_1316.6953199387_Gas_onlyS.txt
C20H12N2_0_1_856_1316.6953199387_Gas_PhPy2_D2h_tzvppd_freq.txt
C20H12N2_0_1_856_1316.6953199387_Gas_PhPy2_D2h_tzvppd.txt
C20H12O4_-2_1_516_1871.0193735492_Gas_phenolphthaleine_base.txt
C20H14OS2_0_1_695_2119.8156449017_Gas_OPT.txt
C20H16N2O2S8_0_1_1552_4777.7761654813_Gas_OPT.txt
C20H16N2O2S8_0_1_592_4747.5192741175_Gas_SVP.txt
C20H16O6S4_0_1_788_3504.5827372799_Gas_monoadd_butadiene_quin_tzPd.txt
C20H16O6S4_0_1_788_3504.5827372799_Gas_only.txt
C20H16O8S5_0_1_1567_4180.6228663252_Gas_onlyS.txt
C20H16O8S5_0_1_1567_4180.6228663252_Gas_only.txt
C20H16O8S5_0_1_1567_4180.6228663252_Gas_OPT.txt
C20H16O8S5_0_1_1567_4180.6228663252_Gas_TD.txt
C20H16O8S5_0_1_1567_4187.0460891221_Gas_onlyS.txt
C20H16O8S5_0_1_1567_4187.0460891221_Gas_only.txt
C20H16O8S5_0_1_1567_4187.0460891221_Gas_OPT.txt
C20H16O8S5_0_1_1567_4187.0460891221_Gas_TD.txt
C20H16O8S5_0_1_1567_4194.9409639446_Gas_freq.txt
C20H16O8S5_0_1_1567_4194.9409639446_Gas_onlyS.txt
C20H16O8S5_0_1_1567_4194.9409639446_Gas_only.txt
C20H16O8S5_0_1_1567_4194.9409639446_Gas_OPT.txt
C20H16O8S5_0_1_1567_4194.9409639446_Gas_TD.txt
C20H17N4O4_1_1_1139_2124.4387910029_Gas_freq.txt
C20H17N4O4_1_1_1139_2124.4387910029_Gas_OPT.txt
C20H17N4O4_1_1_1139_2176.5081660138_Gas_OPT.txt
C20H18N2S3_0_1_577_2326.4745687674_Gas_OPT.txt
C20H18O5_0_1_1030_2152.3684997492_Dichloromethane_OPT.txt
C20H18O5_0_1_1030_2165.6239412451_Gas_OPT.txt
C20H18O5_0_1_1030_2180.2085993383_Gas_OPT.txt
C20H18O5_0_1_769_2147.3927681915_Dichloromethane_OPT.txt
C20H18O6S4_0_1_800_3568.8037446049_Gas_monoadd_butadiene_tzPd.txt
C20H18O6S4_0_1_800_3568.8037446049_Gas_only.txt
C20H18O6S4_0_1_800_3596.8616681039_Gas_OPT.txt
C20H20N2_0_1_968_1668.9822850294_Gas_freq.txt
C20H20N2_0_1_968_1668.9822850294_Gas_OPT.txt
C20H23NO_0_1_1001_1612.2207919893_Gas_OPT.txt
C21H12Br2OS2_0_1_784_3612.7380343071_Gas_OPT.txt
C21H13Br2OS2_1_1_792_3648.9379466792_Gas_DZP.txt
C21H13Br2OS2_1_1_792_3648.9379484205_Gas_OPT.txt
C21H13N3OS6_0_1_1258_3709.9555881001_Gas_OPT.txt
C21H14Br2OS2_0_1_1162_3921.0357305620_Gas_OPT.txt
C21H14OS2_0_1_720_2274.5855222781_Gas_OPT.txt
C21H14OS2_0_1_720_2305.3231529691_Gas_OPT.txt
C21H14OSe2_0_1_742_3150.2267109205_Gas_OPT.txt
C21H15OS2_1_1_728_2301.1650049814_Gas_OPT.txt
C21H15OS2_1_1_728_2304.2656323443_Gas_OPT.txt
C21H15OS2_1_1_728_2334.9803652041_Gas_OPT.txt
C21H15OSe2_1_1_750_3177.0458635224_Gas_OPT.txt
C21H18OS4_0_1_810_2833.1478074883_Gas_OPT.txt
C21H18OS4_0_1_810_2848.2455811649_Gas_OPT.txt
C21H18OS4_0_1_810_2914.9826465629_Gas_OPT.txt
C21H18OS4_0_1_810_2961.9567846325_Gas_OPT.txt
C21H19N2OS2_3_1_810_2473.0896977830_Gas_OPT.txt
C21H19N2OS2_3_1_810_2488.9393402667_Gas_OPT.txt
C21H19OS4_1_1_818_2872.9195032183_Gas_OPT.txt
C21H19OS4_1_1_818_2882.0195915311_Gas_OPT.txt
C21H19OS4_1_1_818_2882.0200207690_Gas_DZP.txt
C21H19OS4_1_1_818_2882.3665833188_Gas_OPT.txt
C21H19OS4_1_1_818_2882.3665838787_Gas_DZP.txt
C21H19OS4_1_1_818_2945.4719984422_Gas_OPT.txt
C21H19OS4_1_1_818_2989.3856152494_Gas_OPT.txt
C21H9N3S12_0_1_1419_5670.4689870144_Gas_onlyS.txt
C21H9N3S12_0_1_1419_5670.4689870144_Gas_only.txt
C21H9N3S12_0_1_1419_5670.4689870144_Gas_OPT.txt
C21H9N3S12_0_1_1419_5670.4689870144_Gas_TD_tri.txt
C21H9N3S12_0_1_1419_5670.4689870144_Gas_TD.txt
C21H9N3S12_0_1_606_5645.8530181191_Gas_SVP.txt
C21H9N3S12_1_2_1419_5681.3141238098_Gas_onlyS.txt
C21H9N3S12_1_2_1419_5681.3141238098_Gas_only.txt
C21H9N3S12_1_2_1419_5681.3141238098_Gas_TD.txt
C21H9N3S12_2_1_1419_5686.5412769394_Gas_onlyS.txt
C21H9N3S12_2_1_1419_5686.5412769394_Gas_only.txt
C21H9N3S12_2_1_1419_5686.5412769394_Gas_TD.txt
C21H9N3S12_2_3_1419_5685.7958201060_Gas_onlyS.txt
C21H9N3S12_2_3_1419_5685.7958201060_Gas_only.txt
C21H9N3S12_2_3_1419_5685.7958201060_Gas_OPT.txt
C21H9N3S12_2_3_1419_5685.7958201060_Gas_TD.txt
C21H9N3S12_3_4_1419_5683.5857265357_Gas_OPT.txt
C22H14O5_0_1_678_2283.0463759956_Gas_only.txt
C22H14O5_0_1_678_2283.0463759956_Gas_OPT.txt
C22H16N2O5S2_0_1_670_2928.6010562751_Gas_doubledienesubs1.txt
C22H16N2O5S2_0_1_794_2925.5477938682_Gas_doubledienesubs1_tzPd_freq.txt
C22H16N2O5S2_0_1_794_2925.5477938682_Gas_doubledienesubs1_tzPd.txt
C22H16N2O5S2_0_1_794_2925.5477938682_Gas_onlyS.txt
C22H16N2O5S2_0_1_794_2925.5477938682_Gas_only.txt
C22H17N3O2S_0_1_1215_2497.5298588503_Dichloromethane_OPT_PCM.txt
C22H17N3O2S_0_1_621_2472.1794822801_Dichloromethane_freq_PCM.txt
C22H17N3O2S_0_1_621_2472.1794822801_Dichloromethane_only_PCM.txt
C22H17N3O2S_0_1_621_2472.1794822801_Dichloromethane_OPT_PCM.txt
C22H17N3O2S_0_1_621_2472.1794822801_Dichloromethane_TD_PCM.txt
C22H17N3O2S_0_1_621_2475.6369475070_Gas_only.txt
C22H17N3O2S_0_1_621_2475.6369475070_Gas_OPT.txt
C22H17N3O2S_0_1_621_2475.6369475070_Gas_TD.txt
C22H17N3O2S_0_1_621_2487.2355092407_Dichloromethane_freq_PCM.txt
C22H17N3O2S_0_1_621_2487.2355092407_Dichloromethane_only_PCM.txt
C22H17N3O2S_0_1_621_2487.2355092407_Dichloromethane_OPT_PCM.txt
C22H17N3O2S_0_1_621_2487.2355092407_Dichloromethane_TD_PCM.txt
C22H17NS_0_1_1028_1944.6379634049_Gas_OPT.txt
C22H18N2_2_1_636_1713.1484813003_Gas_ArV2p_freq.txt
C22H18N2_2_1_636_1713.1484813003_Gas_ArV2p_tdcam.txt
C22H18N2_2_1_636_1713.1484813003_Gas_ArV2p_td.txt
C22H18O5_0_1_702_2364.4441392927_Gas_OPT.txt
C22H18O5_0_1_702_2370.8365046158_Gas_only.txt
C22H18O5_0_1_702_2370.8365046158_Gas_OPT.txt
C22H18O5_0_1_702_2540.7278833571_Gas_freq.txt
C22H18O5_0_1_702_2540.7278833571_Gas_only.txt
C22H18O5_0_1_702_2540.7278833571_Gas_OPT.txt
C22H20N2_0_1_552_1707.7287910889_Gas_BcoPy2.txt
C22H20N2_0_1_552_1707.7287910889_Gas_only.txt
C22H20N2_0_1_996_1716.8158752080_Gas_onlyS.txt
C22H20N2_0_1_996_1716.8158752080_Gas_OPT.txt
C22H20N2_0_1_996_1716.8234434782_Gas_BcoPy2_nosym_droit_tzvppd.txt
C22H20N2_0_1_996_1716.8277693591_Gas_BcoPy2_C2v_tzvppd_freq.txt
C22H20N2_0_1_996_1716.8277693591_Gas_BcoPy2_C2v_tzvppd.txt
C22H20O5_0_1_835_2481.0279072071_Dichloromethane_OPT.txt
C22H20OS10_0_1_1025_5426.5657224260_Gas_OPT.txt
C22H26N2O2_0_1_624_1645.9115955395_Gas_onlyS.txt
C22H26N2O2_0_1_624_1645.9115955395_Gas_only.txt
C22H26N2O2_0_1_624_1645.9115955395_Gas_OPT.txt
C22H26N2O2_0_1_754_1645.9115955395_Gas_TD.txt
C23H19N3OS8_0_1_1482_5353.1490247060_Gas_only.txt
C23H20N2O_0_1_810_2327.2248751140_Gas_OPT.txt
C23H21N2O_1_1_818_2363.0001581456_Gas_OPT.txt
C23H22O5_0_1_876_2629.1737410179_Dichloromethane_OPT.txt
C23H22O5_0_1_876_2634.2692667765_Dichloromethane_OPT.txt
C23H22O5_0_1_876_2635.1210997589_Dichloromethane_OPT.txt
C23H27NO2_0_1_1181_2049.2484578104_Gas_freq.txt
C23H27NO2_0_1_1181_2049.2484578104_Gas_OPT.txt
C24H16N4OS6_0_1_1430_4236.4940059262_Gas_only.txt
C24H16O7S4_0_1_898_4191.1787132523_Gas_monoadduit_arom_tzPd.txt
C24H18O7S4_0_1_910_4276.0071873887_Gas_onlySb.txt
C24H18O7S4_0_1_910_4276.0071873887_Gas_onlyS.txt
C24H18O7S4_0_1_910_4276.0071873887_Gas_only.txt
C24H18O7S4_0_1_910_4276.0071873887_Gas_OPT.txt
C24H18O7S4_0_1_910_4343.0409294667_Gas_monoadduit_cis_tzPd.txt
C24H18O7S4_0_1_910_4354.8579208326_Gas_monoadduit_cis_tzPd.txt
C24H18O7S4_0_1_910_4354.8579208326_Gas_onlyS.txt
C24H18O7S4_0_1_910_4354.8579208326_Gas_only.txt
C24H24O5_0_1_1226_2848.1788199184_Dichloromethane_OPT.txt
C24H24O5_0_1_1226_2854.2204696552_Dichloromethane_OPT.txt
C24H24O5_0_1_1226_2856.0624429420_Dichloromethane_OPT.txt
C24H24O5_0_1_1226_2859.3708264339_Gas_OPT.txt
C24H26_0_1_1050_1798.3979668899_Gas_dBcoCC_D3h_freq.txt
C24H26_0_1_1050_1798.3979668899_Gas_dBcoCC_D3h_TD.txt
C24H26_0_1_1050_1798.3979668899_Gas_dBcoCC_D3h.txt
C24H26_0_1_1050_1798.3979668899_Gas_only.txt
C24H26_0_1_1050_1799.4322610409_Gas_dBcoCC_C3h_freq.txt
C24H26_0_1_1050_1799.4322610409_Gas_dBcoCC_C3h_TD.txt
C24H26_0_1_1050_1799.4322610409_Gas_dBcoCC_C3h.txt
C24H26_0_1_1050_1799.5969588009_Gas_dBcoCC_D3_freq.txt
C24H26_0_1_1050_1799.5969588009_Gas_dBcoCC_D3_TD.txt
C24H26_0_1_1050_1799.5969588009_Gas_dBcoCC_D3.txt
C24H26_0_1_1050_1799.5969588009_Gas_onlyS.txt
C24H26_0_1_1050_1799.5969588009_Gas_only.txt
C24H30O8_0_1_1040_3463.0505831660_Gas_OPT.txt
C24H32O5P_-1_1_1010_3366.1816276647_Gas_OPT.txt
C24H32O6_0_1_1006_3111.8349469588_Dichloromethane_OPT.txt
C24H32O6_0_1_1006_3121.5313737667_Dichloromethane_OPT.txt
C24H32O6_0_1_1006_3125.4487969918_Dichloromethane_OPT.txt
C24H32O6_0_1_1006_3127.6588354857_Dichloromethane_OPT.txt
C25H14Cl2N6S8Zn_0_1_938_7668.5433474056_Gas_LTTF2Zn_td.txt
C25H14Cl2N6S8Zn_0_1_938_7668.5433474056_Gas_LTTF2Zn.txt
C25H14Cl2N6S8Zn_0_1_938_7668.5433474056_Gas_onlyS.txt
C25H14N6S8_0_1_1077_5545.1352099541_Gas_LTTF2_PBE_td.txt
C25H14N6S8_0_1_1544_5545.1352099541_Gas_LTTF2_PBE.txt
C25H14N6S8_0_1_1544_5545.1352099541_Gas_onlyS.txt
C25H14N6S8_0_1_1544_5545.1352099541_Gas_only.txt
C25H14OS4_0_1_878_3181.7824883309_Gas_OPT.txt
C25H14OS4_0_1_878_3181.7824883340_Gas_OPT.txt
C25H14OS4_0_1_878_3207.9593912513_Gas_OPT.txt
C25H14OS4_0_1_878_3207.9594215929_Gas_OPT.txt
C25H15OS4_1_1_886_3242.6064461637_Gas_OPT.txt
C25H15OS4_1_1_886_3266.1132600414_Gas_OPT.txt
C25H16Br2O_0_1_858_3187.8404828028_Gas_OPT.txt
C25H17Br2O_1_1_866_3252.6876281069_Gas_OPT.txt
C25H17Br2O_1_1_866_3252.6876302113_Gas_DZP.txt
C25H17Br2O_1_1_866_3263.2114040928_Gas_OPT.txt
C25H17Br2O_1_1_866_3263.2114061008_Gas_DZP.txt
C25H17O_0_2_786_2134.7320337352_Gas_OPT.txt
C25H18O_0_1_794_2091.9073968228_Gas_OPT.txt
C25H19O_1_1_802_2132.0948883882_Gas_OPT.txt
C25H19O_1_1_802_2132.0948886266_Gas_DZP.txt
C25H19O_1_1_802_2137.0000393849_Gas_DZP.txt
C25H19O_1_1_802_2137.0000394061_Gas_OPT.txt
C25H21BO_0_1_1233_2289.7387553898_Gas_OPT.txt
C25H21BO_0_1_843_2283.4602353803_Gas_OPT.txt
C25H27OS4_1_1_982_3664.5873275736_Gas_OPT.txt
C25H32O5_0_1_1340_3105.1900820214_Dichloromethane_OPT.txt
C25H32O5_0_1_1340_3108.5947250337_Dichloromethane_OPT.txt
C25H38S2_0_1_489_2925.5278118213_Gas_CpAlk_dzp.txt
C25H38S2_0_1_973_2932.7351881184_Gas_CpAlk_tzp_TD.txt
C25H38S2_0_1_973_2932.7351881184_Gas_CpAlk_tzp.txt
C25H38S2_0_1_973_2932.7351881184_Gas_onlyS.txt
C25H38S2_1_2_973_2931.6723607874_Gas_cat_CpAlk_tzp_TD.txt
C25H38S2_1_2_973_2931.6723607874_Gas_cat_CpAlk_tzp.txt
C25H38S2_1_2_973_2931.6723607874_Gas_onlyS.txt
C26H17N3S_0_1_1283_2570.9629772430_Dichloromethane_OPT_PCM.txt
C26H17N3S_0_1_1283_2572.6205095136_Gas_OPT.txt
C26H17N3S_0_1_488_2550.8754157472_Gas_OPT.txt
C26H17N3S_0_1_659_2547.3971760762_Dichloromethane_freq_PCM.txt
C26H17N3S_0_1_659_2547.3971760762_Dichloromethane_only_PCM.txt
C26H17N3S_0_1_659_2547.3971760762_Dichloromethane_OPT_PCM.txt
C26H17N3S_0_1_659_2547.3971760762_Dichloromethane_TD_PCM.txt
C26H17N3S_0_1_659_2548.9847384597_Gas_OPT.txt
C26H17N3S_0_1_659_2560.2222765373_Dichloromethane_freq_PCM.txt
C26H17N3S_0_1_659_2560.2222765373_Dichloromethane_only_PCM.txt
C26H17N3S_0_1_659_2560.2222765373_Dichloromethane_OPT_PCM.txt
C26H17N3S_0_1_659_2560.2222765373_Dichloromethane_TD_PCM.txt
C26H17N3S_0_1_659_2561.8693677063_Gas_OPT.txt
C26H18N2OS4_0_1_1234_3619.0531991029_Gas_OPT.txt
C26H18N2OS4_0_1_547_3594.2458466319_Gas_OPT.txt
C26H19NS2_0_1_1230_2644.6925935649_Gas_OPT.txt
C26H19NS2_0_1_1230_2645.6971664363_Gas_OPT.txt
C26H20_0_1_490_2113.5902982997_Gas_OPT.txt
C26H22OS10_0_1_1141_6130.2500269137_Gas_OPT.txt
C26H22OS10_0_1_1141_6147.3075629978_Gas_OPT.txt
C27H16N4S_0_1_1288_2808.2462618205_Gas_OPT.txt
C27H16N4S_0_1_1288_2810.1593239465_Gas_OPT.txt
C27H20N2O2S_0_1_1208_2916.7457223050_Gas_OPT.txt
C27H20N2O2S_0_1_524_2901.7657315449_Gas_OPT.txt
C27H21N3S18_0_1_2007_9591.7417791818_Gas_onlyS.txt
C27H21N3S18_0_1_2007_9591.7417791818_Gas_only.txt
C28H18N2PtS2_0_1_2462_3580.5895772993_Gas_OPT.txt
C28H21N3O2S_0_1_1479_3169.3056555793_Dichloromethane_OPT_PCM.txt
C28H21N3O2S_0_1_755_3139.4464563993_Dichloromethane_only_PCM.txt
C28H21N3O2S_0_1_755_3139.4464563993_Dichloromethane_OPT_PCM.txt
C28H21N3O2S_0_1_755_3139.4464563993_Dichloromethane_TD_PCM.txt
C28H21N3O2S_0_1_755_3141.3737356293_Gas_OPT.txt
C28H21N3O2S_0_1_755_3156.2391864962_Dichloromethane_OPT_PCM.txt
C28H21N3O2S_0_1_755_3158.1930793368_Gas_OPT.txt
C28H21N3O3_0_1_1471_3048.2051958841_Dichloromethane_OPT_PCM.txt
C28H21N3O3_0_1_751_3021.5425659047_Dichloromethane_freq_PCM.txt
C28H21N3O3_0_1_751_3021.5425659047_Dichloromethane_only_PCM.txt
C28H21N3O3_0_1_751_3021.5425659047_Dichloromethane_OPT_PCM.txt
C28H21N3O3_0_1_751_3021.5425659047_Dichloromethane_TD_PCM.txt
C28H21N3O3_0_1_751_3026.1538369865_Gas_freq.txt
C28H21N3O3_0_1_751_3026.1538369865_Gas_only.txt
C28H21N3O3_0_1_751_3026.1538369865_Gas_OPT.txt
C28H21N3O3_0_1_751_3038.2969269600_Dichloromethane_freq_PCM.txt
C28H21N3O3_0_1_751_3038.2969269600_Dichloromethane_only_PCM.txt
C28H21N3O3_0_1_751_3038.2969269600_Dichloromethane_OPT_PCM.txt
C28H21N3O3_0_1_751_3038.2969269600_Dichloromethane_TD_PCM.txt
C28H21N3O3_0_1_751_3042.6733024767_Gas_OPT.txt
C29H16O2_0_1_778_2825.9210299042_Gas_OPT.txt
C29H16O2_0_1_778_2825.9210299052_Gas_OPT.txt
C29H16S2_0_1_794_3189.2134717263_Gas_OPT.txt
C29H16S2_0_1_794_3189.2134717556_Gas_OPT.txt
C29H18N4S4_0_1_1560_4070.9145089216_Gas_OPT.txt
C29H18N4S4_0_1_607_4055.7869866457_Gas_OPT.txt
C29H18OS2_0_1_952_3187.0335663357_Gas_OPT.txt
C29H19N9S4_0_1_1161_5410.0972141306_Gas_LTTF1_PBE_td.txt
C29H19N9S4_0_1_1669_5410.0972141306_Gas_LTTF1_PBE.txt
C29H19N9S4_0_1_1669_5410.0972141306_Gas_onlyS.txt
C29H19OS2_1_1_960_3250.8160468929_Gas_OPT.txt
C29H32LiO4PS14_0_1_1541_10871.4367605530_TetraHydroFuran_OPT.txt
C2H2_0_1_96_24.8590594095_Gas_OPT.txt
C2H3BrN_-1_1_227_152.7585935309_Gas_OPT.txt
C2H3Cl_0_1_152_89.2032649309_Gas_freq.txt
C2H3Cl_0_1_152_89.2032649309_Gas_only_PBE.txt
C2H3Cl_0_1_152_89.2032649309_Gas_OPT.txt
C2H3Cl_0_1_152_89.2032649309_Gas_Polar.txt
C2H3Cl_-1_2_152_89.2032649309_Gas_SP_anion.txt
C2H3Cl_1_2_152_89.2032649309_Gas_SP_cation.txt
C2H3ClN_-1_1_209_106.7457885615_Gas_OPT.txt
C2H3ClO_0_1_186_149.5890945290_Gas_freq.txt
C2H3ClO_0_1_186_149.5890945290_Gas_only_PBE.txt
C2H3ClO_0_1_186_149.5890945290_Gas_OPT.txt
C2H3ClO_0_1_186_149.5890945290_Gas_Polar.txt
C2H3ClO_0_1_86_148.1515788745_Gas_freq.txt
C2H3ClO_0_1_86_148.1515788745_Gas_only_B2P.txt
C2H3ClO_0_1_86_148.1515788745_Gas_OPT.txt
C2H3ClO_0_1_86_148.9797842793_Gas_freq.txt
C2H3ClO_0_1_86_148.9797842793_Gas_only_PBE.txt
C2H3ClO_0_1_86_148.9797842793_Gas_OPT.txt
C2H3ClO_0_1_86_148.9797842793_Gas_Polar.txt
C2H3ClO_-1_2_186_149.5890945290_Gas_SP_anion.txt
C2H3FO_0_1_178_119.2736496595_Gas_freq.txt
C2H3FO_0_1_178_119.2736496595_Gas_only_PBE.txt
C2H3FO_0_1_178_119.2736496595_Gas_OPT.txt
C2H3FO_0_1_178_119.2736496595_Gas_Polar.txt
C2H3FO_0_1_82_117.8917550024_Gas_freq.txt
C2H3FO_0_1_82_117.8917550024_Gas_only_B2P.txt
C2H3FO_0_1_82_117.8917550024_Gas_OPT.txt
C2H3FO_0_1_82_118.5887948143_Gas_freq.txt
C2H3FO_0_1_82_118.5887948143_Gas_only_PBE.txt
C2H3FO_0_1_82_118.5887948143_Gas_OPT.txt
C2H3FO_0_1_82_118.5887948143_Gas_Polar.txt
C2H3FO_-1_2_178_119.2736496595_Gas_SP_anion.txt
C2H3N_0_1_144_58.7699503281_Gas_freq.txt
C2H3N_0_1_144_58.7699503281_Gas_only_PBE.txt
C2H3N_0_1_144_58.7699503281_Gas_OPT.txt
C2H3N_0_1_144_58.7699503281_Gas_Polar.txt
C2H3N_0_1_147_58.7709661297_Gas_OPT.txt
C2H3N_0_1_207_58.7601497682_Gas_freq.txt
C2H3N_0_1_207_58.7602861156_Gas_NMR.txt
C2H3N_0_1_207_58.7602861156_Gas_OPT.txt
C2H3N_0_1_63_58.1234159135_Gas_freq.txt
C2H3N_0_1_63_58.1234159135_Gas_only_B2P.txt
C2H3N_0_1_63_58.1234159135_Gas_OPT.txt
C2H3N_0_1_63_58.4036574973_Gas_freq.txt
C2H3N_0_1_63_58.4036574973_Gas_only_PBE.txt
C2H3N_0_1_63_58.4036574973_Gas_OPT.txt
C2H3N_0_1_63_58.4036574973_Gas_Polar.txt
C2H3N_-1_2_144_58.7699503281_Gas_SP_anion.txt
C2H4_0_1_124_33.4980147783_Gas_freq.txt
C2H4_0_1_124_33.4980147783_Gas_only_PBE.txt
C2H4_0_1_124_33.4980147783_Gas_OPT.txt
C2H4_0_1_124_33.4980147783_Gas_Polar.txt
C2H4_0_1_14_33.3449185203_Gas_TD.txt
C2H4_0_1_58_33.3449185203_Gas_ethylene.txt
C2H4_-1_2_124_33.4980147783_Gas_SP_anion.txt
C2H4_1_2_124_33.4980147783_Gas_SP_cation.txt
C2H4Br2_0_1_244_419.2813584735_Gas_OPT.txt
C2H4Cl2_0_1_208_195.4312832203_Gas_OPT.txt
C2H4O_0_1_107_69.6529852840_Gas_OPT.txt
C2H4O_0_1_152_69.6882045920_Gas_freq.txt
C2H4O_0_1_152_69.6882045920_Gas_only_B2P.txt
C2H4O_0_1_152_69.6882045920_Gas_OPT.txt
C2H4O_0_1_152_69.8842993879_Gas_only_PBE.txt
C2H4O_0_1_152_69.8842993879_Gas_OPT.txt
C2H4O_0_1_158_69.8102705068_Gas_freq.txt
C2H4O_0_1_158_69.8102705068_Gas_only_B2P.txt
C2H4O_0_1_158_69.8102705068_Gas_OPT.txt
C2H4O_0_1_158_70.0107436571_Gas_only_PBE.txt
C2H4O_0_1_158_70.0107436571_Gas_OPT.txt
C2H4O_0_1_158_70.0107436571_Gas_Polar.txt
C2H4O_0_1_158_70.4918353468_Gas_freq.txt
C2H4O_0_1_158_70.4918353468_Gas_only_PBE.txt
C2H4O_0_1_158_70.4918353468_Gas_OPT.txt
C2H4O_0_1_158_70.4918353468_Gas_Polar.txt
C2H4O_0_1_53_69.4678618769_Gas_only_B2P.txt
C2H4O_0_1_53_69.4678618769_Gas_OPT.txt
C2H4O_0_1_53_69.6971515656_Gas_freq.txt
C2H4O_0_1_53_69.6971515656_Gas_only_PBE.txt
C2H4O_0_1_53_69.6971515656_Gas_OPT.txt
C2H4O_0_1_65_69.4190585308_Gas_freq.txt
C2H4O_0_1_65_69.4190585308_Gas_only_B2P.txt
C2H4O_0_1_65_69.4190585308_Gas_OPT.txt
C2H4O_0_1_65_69.6765303094_Gas_freq.txt
C2H4O_0_1_65_69.6765303094_Gas_only_PBE.txt
C2H4O_0_1_65_69.6765303094_Gas_OPT.txt
C2H4O_0_1_65_69.6765303094_Gas_Polar.txt
C2H4O_0_1_66_69.6449364017_Gas_freq.txt
C2H4O_0_1_66_69.6449364017_Gas_only_B2P.txt
C2H4O_0_1_66_69.6449364017_Gas_OPT.txt
C2H4O_0_1_66_69.8918521891_Gas_freq.txt
C2H4O_0_1_66_69.8918521891_Gas_only_PBE.txt
C2H4O_0_1_66_69.8918521891_Gas_OPT.txt
C2H4O_0_1_78_69.6196628773_Gas_freq.txt
C2H4O_0_1_78_69.6196628773_Gas_only_B2P.txt
C2H4O_0_1_78_69.6196628773_Gas_OPT.txt
C2H4O_0_1_78_69.8797514198_Gas_freq.txt
C2H4O_0_1_78_69.8797514198_Gas_only_PBE.txt
C2H4O_0_1_78_69.8797514198_Gas_OPT.txt
C2H4O_-1_2_158_70.4918353468_Gas_SP_anion.txt
C2H4O_1_2_158_70.4918353468_Gas_SP_cation.txt
C2H4O2_0_1_24_121.2532221021_Gas_TD.txt
C2H4O2_0_1_276_121.6459692183_Gas_freq.txt
C2H4O2_0_1_276_121.6461293414_Gas_NMR.txt
C2H4O2_0_1_276_121.6461293414_Gas_OPT.txt
C2H4O2_0_1_96_121.2532221021_Gas_acetic.txt
C2H5Cl_0_1_180_103.0903605573_Gas_freq.txt
C2H5Cl_0_1_180_103.0903605573_Gas_only_PBE.txt
C2H5Cl_0_1_180_103.0903605573_Gas_OPT.txt
C2H5Cl_0_1_180_103.0903605573_Gas_Polar.txt
C2H5Cl_0_1_180_103.0916073531_Gas_freq.txt
C2H5Cl_0_1_180_103.0916073531_Gas_only_PBE.txt
C2H5Cl_0_1_180_103.0916073531_Gas_OPT.txt
C2H5Cl_0_1_180_103.0916073531_Gas_Polar.txt
C2H5Cl_0_1_71_102.3454641440_Gas_freq.txt
C2H5Cl_0_1_71_102.3454641440_Gas_only_B2P.txt
C2H5Cl_0_1_71_102.3454641440_Gas_OPT.txt
C2H5Cl_0_1_71_102.7018344433_Gas_freq.txt
C2H5Cl_0_1_71_102.7018344433_Gas_only_PBE.txt
C2H5Cl_0_1_71_102.7018344433_Gas_OPT.txt
C2H5Cl_0_1_71_102.7018344433_Gas_Polar.txt
C2H5Cl_-1_2_180_103.0903605573_Gas_SP_anion.txt
C2H5Cl_1_2_180_103.0903605573_Gas_SP_cation.txt
C2H5Cl_-1_2_180_103.0916073531_Gas_SP_anion.txt
C2H5ClMg_0_1_103_157.5929776012_Gas_freq.txt
C2H5ClMg_0_1_103_157.5929776012_Gas_only_B2P.txt
C2H5ClMg_0_1_103_157.5929776012_Gas_OPT.txt
C2H5ClMg_0_1_103_157.9076910931_Gas_freq.txt
C2H5ClMg_0_1_103_157.9076910931_Gas_only_PBE.txt
C2H5ClMg_0_1_103_157.9076910931_Gas_OPT.txt
C2H5ClMg_0_1_119_157.5618648202_Gas_freq.txt
C2H5ClMg_0_1_119_157.5618648202_Gas_only_B2P.txt
C2H5ClMg_0_1_119_157.5618648202_Gas_OPT.txt
C2H5ClMg_0_1_119_157.8774287574_Gas_freq.txt
C2H5ClMg_0_1_119_157.8774287574_Gas_only_PBE.txt
C2H5ClMg_0_1_119_157.8774287574_Gas_OPT.txt
C2H5ClMg_0_1_206_157.8374478571_Gas_freq.txt
C2H5ClMg_0_1_206_157.8374478571_Gas_only_B2P.txt
C2H5ClMg_0_1_206_157.8374478571_Gas_OPT.txt
C2H5ClMg_0_1_206_158.2698167198_Gas_freq.txt
C2H5ClMg_0_1_206_158.2698167198_Gas_only_PBE.txt
C2H5ClMg_0_1_206_158.2698167198_Gas_OPT.txt
C2H5ClMg_0_1_222_157.9704907203_Gas_freq.txt
C2H5ClMg_0_1_222_157.9704907203_Gas_only_B2P.txt
C2H5ClMg_0_1_222_157.9704907203_Gas_OPT.txt
C2H5ClMg_0_1_222_158.4279401273_Gas_freq.txt
C2H5ClMg_0_1_222_158.4279401273_Gas_only_PBE.txt
C2H5ClMg_0_1_222_158.4279401273_Gas_OPT.txt
C2H5ClMg_0_1_222_158.4279401273_Gas_Polar.txt
C2H5ClMg_0_1_78_157.4782194789_Gas_freq.txt
C2H5ClMg_0_1_78_157.4782194789_Gas_only_B2P.txt
C2H5ClMg_0_1_78_157.4782194789_Gas_OPT.txt
C2H5ClMg_0_1_78_157.7070269661_Gas_freq.txt
C2H5ClMg_0_1_78_157.7070269661_Gas_only_PBE.txt
C2H5ClMg_0_1_78_157.7070269661_Gas_OPT.txt
C2H5ClMg_0_1_94_157.2651416405_Gas_freq.txt
C2H5ClMg_0_1_94_157.2651416405_Gas_only_B2P.txt
C2H5ClMg_0_1_94_157.2651416405_Gas_OPT.txt
C2H5ClMg_0_1_94_157.5589667636_Gas_freq.txt
C2H5ClMg_0_1_94_157.5589667636_Gas_only_PBE.txt
C2H5ClMg_0_1_94_157.5589667636_Gas_OPT.txt
C2H5ClMg_0_1_94_157.5589667636_Gas_Polar.txt
C2H5F_0_1_67_78.7798235727_Gas_freq.txt
C2H5F_0_1_67_78.7798235727_Gas_only_B2P.txt
C2H5F_0_1_67_78.7798235727_Gas_OPT.txt
C2H5F_0_1_67_79.1011453352_Gas_freq.txt
C2H5F_0_1_67_79.1011453352_Gas_only_PBE.txt
C2H5F_0_1_67_79.1011453352_Gas_OPT.txt
C2H5F_0_1_67_79.1011453352_Gas_Polar.txt
C2H5F_0_1_67_79.1011453354_Gas_freq.txt
C2H5F_0_1_67_79.1011453354_Gas_only_PBE.txt
C2H5F_0_1_67_79.1011453354_Gas_OPT.txt
C2H5F_0_1_67_79.1011453354_Gas_Polar.txt
C2H5F_-1_2_172_79.1011453352_Gas_SP_anion.txt
C2H5FMg_0_1_111_127.1307193289_Gas_freq.txt
C2H5FMg_0_1_111_127.1307193289_Gas_only_B2P.txt
C2H5FMg_0_1_111_127.1307193289_Gas_OPT.txt
C2H5FMg_0_1_111_127.4984872422_Gas_freq.txt
C2H5FMg_0_1_111_127.4984872422_Gas_only_PBE.txt
C2H5FMg_0_1_111_127.4984872422_Gas_OPT.txt
C2H5FMg_0_1_202_127.7224902200_Gas_freq.txt
C2H5FMg_0_1_202_127.7224902200_Gas_only_B2P.txt
C2H5FMg_0_1_202_127.7224902200_Gas_OPT.txt
C2H5FMg_0_1_202_128.0960601043_Gas_freq.txt
C2H5FMg_0_1_202_128.0960601043_Gas_only_PBE.txt
C2H5FMg_0_1_202_128.0960601043_Gas_OPT.txt
C2H5FMg_0_1_214_127.8367004119_Gas_freq.txt
C2H5FMg_0_1_214_127.8367004119_Gas_only_B2P.txt
C2H5FMg_0_1_214_127.8367004119_Gas_OPT.txt
C2H5FMg_0_1_214_128.1959944997_Gas_freq.txt
C2H5FMg_0_1_214_128.1959944997_Gas_only_PBE.txt
C2H5FMg_0_1_214_128.1959944997_Gas_OPT.txt
C2H5FMg_0_1_214_128.1959944997_Gas_Polar.txt
C2H5FMg_0_1_74_128.1292159855_Gas_freq.txt
C2H5FMg_0_1_74_128.1292159855_Gas_only_B2P.txt
C2H5FMg_0_1_74_128.1292159855_Gas_OPT.txt
C2H5FMg_0_1_74_128.1292159870_Gas_freq.txt
C2H5FMg_0_1_74_128.1292159870_Gas_only_B2P.txt
C2H5FMg_0_1_74_128.1292159870_Gas_OPT.txt
C2H5FMg_0_1_74_128.4474826412_Gas_freq.txt
C2H5FMg_0_1_74_128.4474826412_Gas_only_PBE.txt
C2H5FMg_0_1_74_128.4474826412_Gas_OPT.txt
C2H5FMg_0_1_74_128.4474826457_Gas_freq.txt
C2H5FMg_0_1_74_128.4474826457_Gas_only_PBE.txt
C2H5FMg_0_1_74_128.4474826457_Gas_OPT.txt
C2H5FMg_0_1_90_127.3078899779_Gas_freq.txt
C2H5FMg_0_1_90_127.3078899779_Gas_only_B2P.txt
C2H5FMg_0_1_90_127.3078899779_Gas_OPT.txt
C2H5FMg_0_1_90_127.7297815403_Gas_freq.txt
C2H5FMg_0_1_90_127.7297815403_Gas_only_PBE.txt
C2H5FMg_0_1_90_127.7297815403_Gas_OPT.txt
C2H5FMg_0_1_90_127.7297815403_Gas_Polar.txt
C2H6_0_1_152_42.3333242870_Gas_freq.txt
C2H6_0_1_152_42.3333242870_Gas_only_PBE.txt
C2H6_0_1_152_42.3333242870_Gas_OPT.txt
C2H6_0_1_152_42.3333242870_Gas_Polar.txt
C2H6_0_1_16_42.2255455872_Gas_TD.txt
C2H6_0_1_230_42.1781907597_Gas_freq.txt
C2H6_0_1_230_42.1783151132_Gas_NMR.txt
C2H6_0_1_230_42.1783151132_Gas_OPT.txt
C2H6_0_1_230_42.3366139907_Gas_freq.txt
C2H6_0_1_230_42.3367476562_Gas_NMR.txt
C2H6_0_1_230_42.3367476562_Gas_OPT.txt
C2H6_0_1_68_42.2255455872_Gas_ethane.txt
C2H6_-1_2_152_42.3333242870_Gas_SP_anion.txt
C2H6_1_2_152_42.3333242870_Gas_SP_cation.txt
C2H6O_0_1_108_81.8921529184_Chloroform_NMR_PCM.txt
C2H6O_0_1_108_81.8921529184_PBE 6-311_OPT_MPCM.txt
C2H6O_0_1_108_82.0142645641_Gas_NMR.txt
C2H6O_0_1_108_82.0142645641_Gas_OPT_M.txt
C2H6O_0_1_207_82.1227900896_Gas_IR.txt
C2H6O_0_1_207_82.1227900896_Gas_OPT_L.txt
C2H6O_0_1_75_82.0237737929_Gas_OPT_S.txt
C2HLi_0_1_110_28.3133424876_Gas_freq.txt
C2HLi_0_1_110_28.3133424876_Gas_only_B2P.txt
C2HLi_0_1_110_28.3133424876_Gas_OPT.txt
C2HLi_0_1_110_28.3957706713_Gas_freq.txt
C2HLi_0_1_110_28.3957706713_Gas_only_PBE.txt
C2HLi_0_1_110_28.3957706713_Gas_OPT.txt
C2HLi_0_1_116_28.3723324899_Gas_freq.txt
C2HLi_0_1_116_28.3723324899_Gas_only_B2P.txt
C2HLi_0_1_116_28.3723324899_Gas_OPT.txt
C2HLi_0_1_116_28.4692144003_Gas_freq.txt
C2HLi_0_1_116_28.4692144003_Gas_only_PBE.txt
C2HLi_0_1_116_28.4692144003_Gas_OPT.txt
C2HLi_0_1_116_28.4692144003_Gas_Polar.txt
C2HLi_0_1_47_28.2011227880_Gas_freq.txt
C2HLi_0_1_47_28.2011227880_Gas_only_B2P.txt
C2HLi_0_1_47_28.2011227880_Gas_OPT.txt
C2HLi_0_1_47_28.2825458408_Gas_freq.txt
C2HLi_0_1_47_28.2825458408_Gas_only_PBE.txt
C2HLi_0_1_47_28.2825458408_Gas_OPT.txt
C2HLi_0_1_57_28.3268254499_Gas_freq.txt
C2HLi_0_1_57_28.3268254499_Gas_only_B2P.txt
C2HLi_0_1_57_28.3268254499_Gas_OPT.txt
C2HLi_0_1_57_28.4269955880_Gas_freq.txt
C2HLi_0_1_57_28.4269955880_Gas_only_PBE.txt
C2HLi_0_1_57_28.4269955880_Gas_OPT.txt
C2HLi_0_1_59_28.1322326101_Gas_freq.txt
C2HLi_0_1_59_28.1322326101_Gas_only_B2P.txt
C2HLi_0_1_59_28.1322326101_Gas_OPT.txt
C2HLi_0_1_59_28.2279360177_Gas_freq.txt
C2HLi_0_1_59_28.2279360177_Gas_only_PBE.txt
C2HLi_0_1_59_28.2279360177_Gas_OPT.txt
C2HLi_0_1_59_28.2279360177_Gas_Polar.txt
C2HLi_0_1_69_28.2822260942_Gas_freq.txt
C2HLi_0_1_69_28.2822260942_Gas_only_B2P.txt
C2HLi_0_1_69_28.2822260942_Gas_OPT.txt
C2HLi_0_1_69_28.3899332142_Gas_freq.txt
C2HLi_0_1_69_28.3899332142_Gas_only_PBE.txt
C2HLi_0_1_69_28.3899332142_Gas_OPT.txt
C2HLi_-1_2_116_28.4692144003_Gas_SP_anion.txt
C30H17N3S2_0_1_1461_3478.4754330863_Dichloromethane_OPT_PCM.txt
C30H17N3S2_0_1_1461_3479.3308623159_Gas_OPT.txt
C30H17N3S2_0_1_758_3444.3400002329_Dichloromethane_freq_PCM.txt
C30H17N3S2_0_1_758_3444.3400002329_Dichloromethane_only_PCM.txt
C30H17N3S2_0_1_758_3444.3400002329_Dichloromethane_OPT_PCM.txt
C30H17N3S2_0_1_758_3444.3400002329_Dichloromethane_TD_PCM.txt
C30H17N3S2_0_1_758_3445.0803091092_Gas_OPT.txt
C30H17N3S2_0_1_758_3464.1353637836_Gas_OPT.txt
C30H24N4O4S8_0_1_842_7377.0416134552_Gas_SVP.txt
C30H34O5_0_1_1530_3846.6027977752_Dichloromethane_OPT.txt
C30H34O5_0_1_1530_3862.2819030011_Gas_OPT.txt
C31H17F5N2S_0_1_1538_3938.6552042410_Gas_OPT.txt
C31H17F5N2S_0_1_1538_3941.7102434796_Gas_OPT.txt
C31H18N4S2_0_1_1490_3550.5264049888_Gas_OPT.txt
C31H23N3_0_1_1501_3062.2039662132_Gas_OPT.txt
C31H27N3O2S2_0_1_1632_4081.9366814546_Gas_OPT.txt
C31H27N3O2S2_0_1_1632_4086.4028697732_Gas_OPT.txt
C32H18S6_0_1_1118_5000.6917785994_Gas_OnlyS_TDSVP.txt
C32H18S6_0_1_1118_5000.6917785994_Gas_TD_SVP.txt
C32H18S6_0_1_1538_5000.6917785994_Gas_onlyS.txt
C32H18S6_0_1_1538_5000.6917785994_Gas_OPT.txt
C32H18S6_0_1_630_4981.2020190160_Gas_SVP.txt
C32H18S6_1_2_1118_4992.7837897453_Gas_onlyS.txt
C32H18S6_1_2_1118_4992.7837897453_Gas_only.txt
C32H18S6_1_2_1118_4992.7837897453_Gas_OPT.txt
C32H18S6_1_2_1118_4992.7837897453_Gas_TD.txt
C32H18S6_1_2_630_4988.4047188671_Gas_SVP.txt
C32H19N3S_0_1_1517_3369.5974519738_Dichloromethane_OPT_PCM.txt
C32H19N3S_0_1_1517_3369.9542969929_Dichloromethane_OPT_PCM.txt
C32H19N3S_0_1_1517_3371.4197523435_Gas_OPT.txt
C32H19N3S_0_1_1517_3371.5180545842_Gas_OPT.txt
C32H19N3S_0_1_783_3340.8804411898_Dichloromethane_freq_PCM.txt
C32H19N3S_0_1_783_3340.8804411898_Dichloromethane_only_PCM.txt
C32H19N3S_0_1_783_3340.8804411898_Dichloromethane_OPT_PCM.txt
C32H19N3S_0_1_783_3340.8804411898_Dichloromethane_TD_PCM.txt
C32H19N3S_0_1_783_3342.4243266565_Dichloromethane_freq_PCM.txt
C32H19N3S_0_1_783_3342.4243266565_Dichloromethane_only_PCM.txt
C32H19N3S_0_1_783_3342.4243266565_Dichloromethane_OPT_PCM.txt
C32H19N3S_0_1_783_3342.4243266565_Dichloromethane_TD_PCM.txt
C32H19N3S_0_1_783_3342.4657016509_Gas_OPT.txt
C32H19N3S_0_1_783_3343.7783997244_Gas_OPT.txt
C32H19N3S_0_1_783_3356.1529793349_Dichloromethane_OPT_PCM.txt
C32H19N3S_0_1_783_3357.9289299304_Gas_OPT.txt
C32H19N3S_0_1_783_3358.4426427899_Gas_OPT.txt
C32H20N6O6S2_0_1_1880_5277.6986969927_Gas_OPT.txt
C32H20N6O6S2_0_1_798_5237.1760074701_Gas_OPT.txt
C32H21N3S_0_1_1484_3267.4220170932_Gas_OPT.txt
C32H21N3S_0_1_1484_3269.6807709986_Gas_OPT.txt
C32H22N4O6_0_1_888_5159.2226595580_Gas_dipheglycodiquinone.txt
C32H22N4O6_0_1_888_5159.2226595580_Gas_only.txt
C32H22N4S8_0_1_1384_6908.3691041678_Gas_TD.txt
C32H22N4S8_0_1_1802_6892.0319683928_Gas_PH_mono_SP.txt
C32H22N4S8_0_1_1802_6908.3691041678_Gas_onlyS.txt
C32H22N4S8_0_1_1802_6908.3691041678_Gas_only.txt
C32H22N4S8_0_1_1802_6908.3691041678_Gas_PH_mono_OPT.txt
C32H23N3O2S2_0_1_1687_3979.2046719095_Dichloromethane_OPT_PCM.txt
C32H23N3O2S2_0_1_864_3939.6967260049_Dichloromethane_freq_PCM.txt
C32H23N3O2S2_0_1_864_3939.6967260049_Dichloromethane_only_PCM.txt
C32H23N3O2S2_0_1_864_3939.6967260049_Dichloromethane_OPT_PCM.txt
C32H23N3O2S2_0_1_864_3939.6967260049_Dichloromethane_TD_PCM.txt
C32H23N3O2S2_0_1_864_3942.2365887645_Gas_OPT.txt
C32H23N3O2S2_0_1_864_3964.4100725789_Gas_OPT.txt
C32H40N2S4_0_1_1298_4746.5051226845_Gas_dim_DtpAlk_trans_tzp.txt
C32H40N2S4_0_1_1298_4792.2814874412_Gas_dim_DtpAlk_cis_tzp.txt
C32H40N2S4_0_1_666_4736.8464906148_Gas_dim_DtpAlk_trans_dzp.txt
C32H40N2S4_0_1_666_4783.1848835023_Gas_dim_DtpAlk_cis_dzp.txt
C32H40N2S4_1_2_1298_4750.6306759154_Gas_cat_dim_DtpAlk_trans_tzp.txt
C33H20O4S4_0_1_731_5126.9993939421_Gas_OPT.txt
C33H20O4S4_0_1_731_5176.4979095392_Gas_OPT.txt
C33H22N2S3_0_1_1182_3878.2901787661_Gas_OPT.txt
C33H22N2S3_0_1_692_3851.7807373181_Gas_SVP.txt
C33H26N2O3S2_0_1_1766_4420.3906703629_Gas_OPT.txt
C33H28N2OS2_0_1_1728_4084.2622567853_Gas_OPT.txt
C33H34LiO4PS14_0_1_1657_11399.8856612448_TetraHydroFuran_OPT.txt
C34H18CuF12N4O6S8_0_2_1101_14520.1126837028_Gas_CuttfNsol_pbe1dzp_onlyS.txt
C34H18CuF12N4O6S8_0_2_1101_14520.1126837028_Gas_CuttfNsol_pbe1dzp_only.txt
C34H18CuF12N4O6S8_0_2_1101_14520.1126837028_Gas_CuttfNsol_pbe1dzp.txt
C34H18CuF12N4O6S8_0_2_1101_14520.1126838912_Gas_CuttfNsol_pbe1dzp_td30.txt
C34H18CuF12N4O6S8_0_2_1438_14520.1126837028_Gas_Cuttf_N_SP.txt
C34H18CuF12N4O6S8_0_2_1438_14520.1126837028_Gas_Cuttf_N.txt
C34H18CuF12N4O8S8_0_2_1131_14905.0479091962_Gas_CuttfNO_bpdzp_cvg.txt
C34H18CuF12N4O8S8_0_2_1131_14931.6954332187_Gas_Cuttfdzp_NO_cvg.txt
C34H18CuF12N4O8S8_0_2_1131_14931.6954332187_Gas_Cuttfdzp_NO_onlyS.txt
C34H18CuF12N4O8S8_0_2_1131_14931.6955165284_Gas_Cuttfdzp_NO_td10.txt
C34H18CuF12N4O8S8_0_2_1131_14931.6955165284_Gas_Cuttfdzp_NO_td50.txt
C34H18CuF12N4O8S8_0_2_1131_14931.6955165284_Gas_Cuttfdzp_NO_td.txt
C34H18CuF12N4O8S8_0_2_1131_15269.6546733212_Gas_CuttfNOsol_pbe1dzp_onlyS.txt
C34H18CuF12N4O8S8_0_2_1131_15269.6546733212_Gas_CuttfNOsol_pbe1dzp_only.txt
C34H18CuF12N4O8S8_0_2_1131_15269.6546733212_Gas_CuttfNOsol_pbe1dzp_tdcorr.txt
C34H18CuF12N4O8S8_0_2_1131_15269.6546733212_Gas_CuttfNOsol_pbe1dzp.txt
C34H18CuF12N4O8S8_0_2_1478_15269.9343555448_Gas_Cuttf_NO_SP.txt
C34H18CuF12N4O8S8_0_2_1478_15269.9343555448_Gas_Cuttf_NO.txt
C34H22N4O6S2_0_1_1910_5277.4632999110_Gas_OPT.txt
C34H22N4O6S2_0_1_808_5237.3236254083_Gas_OPT.txt
C34H25NO4S_0_1_889_3998.1957367992_Dichloromethane_only_PCM.txt
C34H25NO4S_0_1_889_3998.1957367992_Dichloromethane_OPT_PCM.txt
C34H25NO4S_0_1_889_3998.1957367992_Dichloromethane_TD_PCM.txt
C34H32N2_0_1_1512_3028.3846678917_Gas_OPT.txt
C34H32N2_0_1_1564_3017.4184737542_Gas_meta.txt
C34H32N2_0_1_1564_3017.4184737542_Gas_only.txt
C34H32N2_0_1_1576_3029.3277747813_Gas_OPT.txt
C35H28Cl4N2O4S_0_1_766_6359.9191344335_Gas_OPT.txt
C35H28Cl4N2O4S_0_1_766_6434.8533252476_Gas_OPT.txt
C35H30N6O2S4_0_1_781_5477.3332672775_Gas_OPT.txt
C36H18S9_0_1_1746_6192.2350523171_Gas_BTT_T2_C3h_TD.txt
C36H18S9_0_1_1746_6192.2350523171_Gas_BTT_T2_C3h_tzvpp.txt
C36H18S9_0_1_1746_6206.2353598768_Gas_BTT_T2_Cs_TD.txt
C36H18S9_0_1_1746_6206.2353598768_Gas_BTT_T2_Cs_tzvpp.txt
C36H20Cu2N8O8S8_0_3_1086_14361.1190596301_Gas_CuTTFbisNO_pbe1dzp_20TR.txt
C36H20Cu2N8O8S8_0_3_1086_14361.1190596301_Gas_CuTTFbisNO_pbe1dzp_50TR.txt
C36H20Cu2N8O8S8_0_3_1086_14361.1190596301_Gas_CuTTFbisNO_pbe1dzp_sp.txt
C36H20Cu2N8O8S8_0_3_1086_14361.1190596301_Gas_CuTTFbisNO_pbe1dzp_td.txt
C36H20Cu2N8O8S8_0_3_1086_14361.1190596301_Gas_onlyS.txt
C36H20Cu2N8O8S8_0_3_1086_14361.1190596301_Gas_only.txt
C36H21N3S2_0_1_1725_4173.8187014942_Dichloromethane_OPT_PCM.txt
C36H21N3S2_0_1_1725_4177.4559329710_Gas_OPT.txt
C36H21N3S2_0_1_892_4135.4902640076_Dichloromethane_OPT_PCM.txt
C36H21N3S2_0_1_892_4159.0669633269_Gas_OPT.txt
C36H22N2PtS2_0_1_3038_5023.1372684846_Gas_OPT.txt
C36H27NS7_0_1_1819_5750.8681045833_Gas_onlyS.txt
C36H27NS7_0_1_1819_5750.8681045833_Gas_only.txt
C36H27NS7_0_1_1819_5750.8681045833_Gas_TD.txt
C37H16N4S4_0_1_1802_5345.0698779114_Gas_OPT.txt
C37H16N4S4_0_1_1802_5345.2489758888_Gas_OPT.txt
C37H18N4S4_0_1_1832_5410.2059466727_Gas_OPT.txt
C37H24O4S2_0_1_773_5040.3184693144_Gas_OPT.txt
C38H22N4O6S2_0_1_2046_5446.3734618057_Gas_OPT.txt
C38H22N4O6S2_0_1_868_5437.2212796420_Gas_OPT.txt
C38H26O13S8_0_1_1282_9378.0604457677_Gas_doubleadduit_arom_tzPd.txt
C38H26O13S8_0_1_1282_9378.0604457677_Gas_only.txt
C38H26O13S8_0_1_1518_10819.9253152808_Gas_only.txt
C38H26O13S8_0_1_1518_10819.9253152808_Gas_OPT.txt
C38H26O13S8_0_1_1518_9415.2485545313_Gas_OPT.txt
C38H26O13S8_0_1_1518_9497.4092821351_Gas_onlyS.txt
C38H26O13S8_0_1_1518_9497.4092821351_Gas_only.txt
C38H26O13S8_0_1_1518_9497.4092821351_Gas_OPT.txt
C38H26O13S8_0_1_969_10884.7728668096_Gas_SVP.txt
C38H40FeP2_0_1_1039_6336.4987638591_Gas_greffonFe_tzvp.txt
C38H40FeP2_0_1_1039_6336.4987638591_Gas_onlyS.txt
C38H40FeP2_0_1_737_6339.8939161800_Gas_fec2_dzvp_cvg.txt
C38H40FeP2_0_1_737_6339.8939166773_Gas_fec2_dzvp_onlyNBO.txt
C38H40FeP2_0_1_737_6339.8939166773_Gas_fec2_dzvp_onlyS.txt
C38H40FeP2_0_1_737_6339.8939166773_Gas_fec2_dzvp_only.txt
C38H40FeP2_1_2_1039_6310.9052662915_Gas_cat_greffonFe.txt
C38H40FeP2_1_2_1039_6310.9052662915_Gas_onlyS.txt
C38H40FeP2_1_2_1039_6310.9052662915_Gas_only.txt
C38H40FeP2_1_2_667_5032.8673816831_Gas_fecat_bplanF.txt
C38H40FeP2_1_2_737_6313.2214709615_Gas_cat_fec2_dzvp_only.txt
C38H40FeP2_1_2_737_6313.2214709615_Gas_cat_fec2_dzvp_opt2.txt
C38H40FeP2_1_2_737_6313.2214709615_Gas_cat_fec2_dzvp_opt.txt
C38H40FeP2_1_2_737_6313.2214710830_Gas_cat_fec2_dzvp_onlyS.txt
C38H40FeP2_1_2_792_6310.9052662915_Gas_only.txt
C39H19F18N4O10S8Y_0_1_1338_20884.6337718085_Gas_Yttf_bpdzp_cvg.txt
C39H19F18N4O10S8Y_0_1_1338_20995.8269468020_Gas_Yttf_onlyS.txt
C39H19F18N4O10S8Y_0_1_1338_21077.8859482753_Gas_Yttfsol_pbe1dzp_sp.txt
C39H19F18N4O10S8Y_0_1_1338_21247.2989780299_Gas_Yttf_pbe1dzp.txt
C39H24S9_0_1_996_6694.4219989573_Gas_onlyS.txt
C39H24S9_0_1_996_6696.4843742895_Gas_onlyS.txt
C3Cl3N3_0_1_375_644.4150122364_Gas_freq.txt
C3Cl3N3_0_1_375_644.4150122364_Gas_onlyS.txt
C3Cl3N3_0_1_375_644.4150122364_Gas_only.txt
C3Cl3N3_0_1_375_644.4150122364_Gas_OPT.txt
C3H2ClN3_0_1_311_330.6098643634_Gas_freq.txt
C3H2ClN3_0_1_311_330.6098643634_Gas_onlyS.txt
C3H2ClN3_0_1_311_330.6098643634_Gas_only.txt
C3H2ClN3_0_1_311_330.6098643634_Gas_OPT.txt
C3H2S3_0_1_288_404.2407905447_Gas_OPT.txt
C3H2S4_-2_1_174_569.1996665273_Gas_dithio1f_b3lyptzv.txt
C3H2S4_-2_1_174_569.1996665273_Gas_dithio1f_bp86tzv.txt
C3H3F3_0_1_246_253.0260574262_Gas_only_PBE.txt
C3H3F3_0_1_246_253.0260574262_Gas_OPT.txt
C3H3F3_0_1_246_253.0260574262_Gas_Polar.txt
C3H3F3_-1_2_246_253.0260574262_Gas_SP_anion.txt
C3H3F3_1_2_246_253.0260574262_Gas_SP_cation.txt
C3H3N3_0_1_279_213.1065950889_Gas_freq.txt
C3H3N3_0_1_279_213.1065950889_Gas_onlyS.txt
C3H3N3_0_1_279_213.1065950889_Gas_only.txt
C3H3N3_0_1_279_213.1065950889_Gas_OPT.txt
C3H4Br2_0_1_278_516.0508971719_Gas_OPT.txt
C3H4S2_0_1_123_271.3908566468_Gas_dithiolene.txt
C3H4S2_0_1_37_271.3908566468_Gas_TD.txt
C3H5ClO_0_1_109_212.0749970369_Gas_freq.txt
C3H5ClO_0_1_109_212.0749970369_Gas_only_B2P.txt
C3H5ClO_0_1_109_212.0749970369_Gas_OPT.txt
C3H5ClO_0_1_109_213.1454493827_Gas_freq.txt
C3H5ClO_0_1_109_213.1454493827_Gas_only_PBE.txt
C3H5ClO_0_1_109_213.1454493827_Gas_OPT.txt
C3H5ClO_0_1_109_213.1454493827_Gas_Polar.txt
C3H5ClO_0_1_248_213.9575393262_Gas_freq.txt
C3H5ClO_0_1_248_213.9575393262_Gas_only_PBE.txt
C3H5ClO_0_1_248_213.9575393262_Gas_OPT.txt
C3H5ClO_0_1_248_213.9575393262_Gas_Polar.txt
C3H5ClO_-1_2_248_213.9575393262_Gas_SP_anion.txt
C3H5FO_0_1_105_174.9520806498_Gas_freq.txt
C3H5FO_0_1_105_174.9520806498_Gas_only_B2P.txt
C3H5FO_0_1_105_174.9520806498_Gas_OPT.txt
C3H5FO_0_1_105_175.8525021157_Gas_freq.txt
C3H5FO_0_1_105_175.8525021157_Gas_only_PBE.txt
C3H5FO_0_1_105_175.8525021157_Gas_OPT.txt
C3H5FO_0_1_105_175.8525021157_Gas_Polar.txt
C3H5FO_0_1_230_176.4649956994_Gas_freq.txt
C3H5FO_0_1_230_176.4649956994_Gas_only_PBE.txt
C3H5FO_0_1_230_176.4649956994_Gas_OPT.txt
C3H5FO_0_1_230_176.4649956994_Gas_Polar.txt
C3H5FO_-1_2_240_176.4649956994_Gas_SP_anion.txt
C3H5N_0_1_206_103.3537371110_Gas_freq.txt
C3H5N_0_1_206_103.3537371110_Gas_only_PBE.txt
C3H5N_0_1_206_103.3537371110_Gas_OPT.txt
C3H5N_0_1_206_103.3537371110_Gas_Polar.txt
C3H5N_0_1_86_102.4595873799_Gas_freq.txt
C3H5N_0_1_86_102.4595873799_Gas_only_B2P.txt
C3H5N_0_1_86_102.4595873799_Gas_OPT.txt
C3H5N_0_1_86_102.8314447201_Gas_freq.txt
C3H5N_0_1_86_102.8314447201_Gas_only_PBE.txt
C3H5N_0_1_86_102.8314447201_Gas_OPT.txt
C3H5N_0_1_86_102.8314447201_Gas_Polar.txt
C3H5N_-1_2_206_103.3537371110_Gas_SP_anion.txt
C3H6_0_1_186_71.0071834098_Gas_freq.txt
C3H6_0_1_186_71.0071834098_Gas_only_PBE.txt
C3H6_0_1_186_71.0071834098_Gas_OPT.txt
C3H6_0_1_186_71.0071834098_Gas_Polar.txt
C3H6_0_1_276_76.0734354570_Gas_freq.txt
C3H6_0_1_276_76.0735825891_Gas_NMR.txt
C3H6_0_1_276_76.0735825891_Gas_OPT.txt
C3H6_-1_2_186_71.0071834098_Gas_SP_anion.txt
C3H6_1_2_186_71.0071834098_Gas_SP_cation.txt
C3H6O_0_1_106_116.5184037994_Gas_freq.txt
C3H6O_0_1_106_116.5184037994_Gas_only_B2P.txt
C3H6O_0_1_106_116.5184037994_Gas_OPT.txt
C3H6O_0_1_106_116.8410018871_Gas_freq.txt
C3H6O_0_1_106_116.8410018871_Gas_only_PBE.txt
C3H6O_0_1_106_116.8410018871_Gas_OPT.txt
C3H6O_0_1_106_119.2662659280_Gas_freq.txt
C3H6O_0_1_106_119.2662659280_Gas_only_B2P.txt
C3H6O_0_1_106_119.2662659280_Gas_OPT.txt
C3H6O_0_1_106_119.4131321401_Gas_acetone.txt
C3H6O_0_1_106_119.6951385477_Gas_only_PBE.txt
C3H6O_0_1_106_119.6951385477_Gas_OPT.txt
C3H6O_0_1_130_119.7158632768_Gas_NMR.txt
C3H6O_0_1_130_119.7158632768_Gas_OPT_M.txt
C3H6O_0_1_130_119.7350275693_Chloroform_NMR_PCM.txt
C3H6O_0_1_130_119.7350275693_PBE 6-311_OPT_MPCM.txt
C3H6O_0_1_148_119.2422547991_Gas_OPT.txt
C3H6O_0_1_212_116.6254026729_Gas_freq.txt
C3H6O_0_1_212_116.6254026729_Gas_only_B2P.txt
C3H6O_0_1_212_116.6254026729_Gas_OPT.txt
C3H6O_0_1_212_116.8312020261_Gas_freq.txt
C3H6O_0_1_212_116.8312020261_Gas_only_PBE.txt
C3H6O_0_1_212_116.8312020261_Gas_OPT.txt
C3H6O_0_1_212_119.3837130908_Gas_only_B2P.txt
C3H6O_0_1_212_119.3837130908_Gas_OPT.txt
C3H6O_0_1_212_119.6965794899_Gas_OPT.txt
C3H6O_0_1_220_116.8018112394_Gas_freq.txt
C3H6O_0_1_220_116.8018112394_Gas_only_B2P.txt
C3H6O_0_1_220_116.8018112394_Gas_OPT.txt
C3H6O_0_1_220_117.0247711898_Gas_freq.txt
C3H6O_0_1_220_117.0247711898_Gas_only_PBE.txt
C3H6O_0_1_220_117.0247711898_Gas_OPT.txt
C3H6O_0_1_220_117.0247711898_Gas_Polar.txt
C3H6O_0_1_220_119.6034872235_Gas_only_B2P.txt
C3H6O_0_1_220_119.6034872235_Gas_OPT.txt
C3H6O_0_1_220_119.9167589756_Gas_only_PBE.txt
C3H6O_0_1_220_119.9167589756_Gas_OPT.txt
C3H6O_0_1_220_119.9167589756_Gas_Polar.txt
C3H6O_0_1_226_119.8711115841_Gas_OPT.txt
C3H6O_0_1_246_119.9464210566_Gas_OPT_L.txt
C3H6O_0_1_26_119.4131321401_Gas_TD.txt
C3H6O_0_1_72_116.2869814774_Gas_freq.txt
C3H6O_0_1_72_116.2869814774_Gas_only_B2P.txt
C3H6O_0_1_72_116.2869814774_Gas_OPT.txt
C3H6O_0_1_72_116.5521091126_Gas_freq.txt
C3H6O_0_1_72_116.5521091126_Gas_only_PBE.txt
C3H6O_0_1_72_116.5521091126_Gas_OPT.txt
C3H6O_0_1_72_119.0590976793_Gas_freq.txt
C3H6O_0_1_72_119.0590976793_Gas_only_B2P.txt
C3H6O_0_1_72_119.0590976793_Gas_OPT.txt
C3H6O_0_1_72_119.4049616892_Gas_only_PBE.txt
C3H6O_0_1_72_119.4049616892_Gas_OPT.txt
C3H6O_0_1_88_116.2446576401_Gas_freq.txt
C3H6O_0_1_88_116.2446576401_Gas_only_B2P.txt
C3H6O_0_1_88_116.2446576401_Gas_OPT.txt
C3H6O_0_1_88_116.5387806295_Gas_freq.txt
C3H6O_0_1_88_116.5387806295_Gas_only_PBE.txt
C3H6O_0_1_88_116.5387806295_Gas_OPT.txt
C3H6O_0_1_88_116.5387806295_Gas_Polar.txt
C3H6O_0_1_88_119.0081212054_Gas_freq.txt
C3H6O_0_1_88_119.0081212054_Gas_only_B2P.txt
C3H6O_0_1_88_119.0081212054_Gas_OPT.txt
C3H6O_0_1_88_119.3925746828_Gas_freq.txt
C3H6O_0_1_88_119.3925746828_Gas_only_PBE.txt
C3H6O_0_1_88_119.3925746828_Gas_OPT.txt
C3H6O_0_1_88_119.3925746828_Gas_Polar.txt
C3H6O_0_1_90_116.5532481309_Gas_freq.txt
C3H6O_0_1_90_116.5532481309_Gas_only_B2P.txt
C3H6O_0_1_90_116.5532481309_Gas_OPT.txt
C3H6O_0_1_90_116.8571977676_Gas_freq.txt
C3H6O_0_1_90_116.8571977676_Gas_only_PBE.txt
C3H6O_0_1_90_116.8571977676_Gas_OPT.txt
C3H6O_0_1_90_119.2740665689_Gas_freq.txt
C3H6O_0_1_90_119.2740665689_Gas_only_B2P.txt
C3H6O_0_1_90_119.2740665689_Gas_OPT.txt
C3H6O_0_1_90_119.4694979554_Gas_OPT_S.txt
C3H6O_0_1_90_119.6850245836_Gas_freq.txt
C3H6O_0_1_90_119.6850245836_Gas_only_PBE.txt
C3H6O_0_1_90_119.6850245836_Gas_OPT.txt
C3H6O_-1_2_220_117.0247711898_Gas_SP_anion.txt
C3H6O_-1_2_220_119.9167589756_Gas_SP_anion.txt
C3H7Cl_0_1_242_159.0974337651_Gas_freq.txt
C3H7Cl_0_1_242_159.0974337651_Gas_only_PBE.txt
C3H7Cl_0_1_242_159.0974337651_Gas_OPT.txt
C3H7Cl_0_1_242_159.0974337651_Gas_Polar.txt
C3H7Cl_0_1_94_157.9967671476_Gas_freq.txt
C3H7Cl_0_1_94_157.9967671476_Gas_only_B2P.txt
C3H7Cl_0_1_94_157.9967671476_Gas_OPT.txt
C3H7Cl_0_1_94_158.5184937846_Gas_freq.txt
C3H7Cl_0_1_94_158.5184937846_Gas_only_PBE.txt
C3H7Cl_0_1_94_158.5184937846_Gas_OPT.txt
C3H7Cl_0_1_94_158.5184937846_Gas_Polar.txt
C3H7Cl_-1_2_242_159.0974337651_Gas_SP_anion.txt
C3H7ClMg_0_1_117_217.6394115131_Gas_freq.txt
C3H7ClMg_0_1_117_217.6394115131_Gas_only_B2P.txt
C3H7ClMg_0_1_117_217.6394115131_Gas_OPT.txt
C3H7ClMg_0_1_117_218.0611708931_Gas_freq.txt
C3H7ClMg_0_1_117_218.0611708931_Gas_only_PBE.txt
C3H7ClMg_0_1_117_218.0611708931_Gas_OPT.txt
C3H7ClMg_0_1_117_218.0611708931_Gas_Polar.txt
C3H7ClMg_0_1_127_218.0460136784_Gas_freq.txt
C3H7ClMg_0_1_127_218.0460136784_Gas_only_B2P.txt
C3H7ClMg_0_1_127_218.0460136784_Gas_OPT.txt
C3H7ClMg_0_1_127_218.5337330518_Gas_freq.txt
C3H7ClMg_0_1_127_218.5337330518_Gas_only_PBE.txt
C3H7ClMg_0_1_127_218.5337330518_Gas_OPT.txt
C3H7ClMg_0_1_147_218.0357660022_Gas_freq.txt
C3H7ClMg_0_1_147_218.0357660022_Gas_only_B2P.txt
C3H7ClMg_0_1_147_218.0357660022_Gas_OPT.txt
C3H7ClMg_0_1_147_218.5157333132_Gas_freq.txt
C3H7ClMg_0_1_147_218.5157333132_Gas_only_PBE.txt
C3H7ClMg_0_1_147_218.5157333132_Gas_OPT.txt
C3H7ClMg_0_1_266_218.2862789931_Gas_freq.txt
C3H7ClMg_0_1_266_218.2862789931_Gas_only_B2P.txt
C3H7ClMg_0_1_266_218.2862789931_Gas_OPT.txt
C3H7ClMg_0_1_266_218.8435980599_Gas_freq.txt
C3H7ClMg_0_1_266_218.8435980599_Gas_only_PBE.txt
C3H7ClMg_0_1_266_218.8435980599_Gas_OPT.txt
C3H7ClMg_0_1_284_218.5380626342_Gas_freq.txt
C3H7ClMg_0_1_284_218.5380626342_Gas_only_B2P.txt
C3H7ClMg_0_1_284_218.5380626342_Gas_OPT.txt
C3H7ClMg_0_1_284_219.1229113801_Gas_freq.txt
C3H7ClMg_0_1_284_219.1229113801_Gas_only_PBE.txt
C3H7ClMg_0_1_284_219.1229113801_Gas_OPT.txt
C3H7ClMg_0_1_284_219.1229113801_Gas_Polar.txt
C3H7ClMg_0_1_97_217.9035953110_Gas_freq.txt
C3H7ClMg_0_1_97_217.9035953110_Gas_only_B2P.txt
C3H7ClMg_0_1_97_217.9035953110_Gas_OPT.txt
C3H7ClMg_0_1_97_218.2516247684_Gas_freq.txt
C3H7ClMg_0_1_97_218.2516247684_Gas_only_PBE.txt
C3H7ClMg_0_1_97_218.2516247684_Gas_OPT.txt
C3H7ClMg_-1_2_284_219.1229113801_Gas_SP_anion.txt
C3H7F_0_1_234_128.5011831308_Gas_freq.txt
C3H7F_0_1_234_128.5011831308_Gas_only_PBE.txt
C3H7F_0_1_234_128.5011831308_Gas_OPT.txt
C3H7F_0_1_234_128.5011831308_Gas_Polar.txt
C3H7F_0_1_90_127.4997857610_Gas_freq.txt
C3H7F_0_1_90_127.4997857610_Gas_only_B2P.txt
C3H7F_0_1_90_127.4997857610_Gas_OPT.txt
C3H7F_0_1_90_127.9589844346_Gas_freq.txt
C3H7F_0_1_90_127.9589844346_Gas_only_PBE.txt
C3H7F_0_1_90_127.9589844346_Gas_OPT.txt
C3H7F_0_1_90_127.9589844346_Gas_Polar.txt
C3H7F_-1_2_234_128.5011831308_Gas_SP_anion.txt
C3H7FMg_0_1_113_183.0710425590_Gas_freq.txt
C3H7FMg_0_1_113_183.0710425590_Gas_only_B2P.txt
C3H7FMg_0_1_113_183.0710425590_Gas_OPT.txt
C3H7FMg_0_1_113_183.6314350232_Gas_freq.txt
C3H7FMg_0_1_113_183.6314350232_Gas_only_PBE.txt
C3H7FMg_0_1_113_183.6314350232_Gas_OPT.txt
C3H7FMg_0_1_113_183.6314350232_Gas_Polar.txt
C3H7FMg_0_1_119_183.4537953522_Gas_freq.txt
C3H7FMg_0_1_119_183.4537953522_Gas_only_B2P.txt
C3H7FMg_0_1_119_183.4537953522_Gas_OPT.txt
C3H7FMg_0_1_119_183.9207427542_Gas_only_PBE.txt
C3H7FMg_0_1_119_183.9207427542_Gas_OPT.txt
C3H7FMg_0_1_139_182.9680322095_Gas_freq.txt
C3H7FMg_0_1_139_182.9680322095_Gas_only_B2P.txt
C3H7FMg_0_1_139_182.9680322095_Gas_OPT.txt
C3H7FMg_0_1_139_183.5008877133_Gas_freq.txt
C3H7FMg_0_1_139_183.5008877133_Gas_only_PBE.txt
C3H7FMg_0_1_139_183.5008877133_Gas_OPT.txt
C3H7FMg_0_1_262_183.5772420407_Gas_freq.txt
C3H7FMg_0_1_262_183.5772420407_Gas_only_B2P.txt
C3H7FMg_0_1_262_183.5772420407_Gas_OPT.txt
C3H7FMg_0_1_262_184.0647898672_Gas_freq.txt
C3H7FMg_0_1_262_184.0647898672_Gas_only_PBE.txt
C3H7FMg_0_1_262_184.0647898672_Gas_OPT.txt
C3H7FMg_0_1_276_183.7846967815_Gas_freq.txt
C3H7FMg_0_1_276_183.7846967815_Gas_only_B2P.txt
C3H7FMg_0_1_276_183.7846967815_Gas_OPT.txt
C3H7FMg_0_1_276_184.2685293051_Gas_freq.txt
C3H7FMg_0_1_276_184.2685293051_Gas_only_PBE.txt
C3H7FMg_0_1_276_184.2685293051_Gas_OPT.txt
C3H7FMg_0_1_276_184.2685293051_Gas_Polar.txt
C3H7FMg_0_1_93_183.9645005904_Gas_freq.txt
C3H7FMg_0_1_93_183.9645005904_Gas_only_B2P.txt
C3H7FMg_0_1_93_183.9645005904_Gas_OPT.txt
C3H7FMg_0_1_93_184.4051000992_Gas_freq.txt
C3H7FMg_0_1_93_184.4051000992_Gas_only_PBE.txt
C3H7FMg_0_1_93_184.4051000992_Gas_OPT.txt
C3H7FMg_-1_2_276_184.2685293051_Gas_SP_anion.txt
C3H7N_0_1_234_120.8015166710_Gas_OPT.txt
C3H8_0_1_23_82.5476703207_Gas_TD.txt
C3H8_0_1_322_82.7910178093_Gas_freq.txt
C3H8_0_1_322_82.7911399412_Gas_NMR.txt
C3H8_0_1_322_82.7911399412_Gas_OPT.txt
C3H8_0_1_97_82.5476703207_Gas_propane.txt
C3H9N_0_1_115_138.5956960310_Gas_freq.txt
C3H9N_0_1_115_138.5956960310_Gas_only_B2P.txt
C3H9N_0_1_115_138.5956960310_Gas_OPT.txt
C3H9N_0_1_115_139.0735913790_Gas_freq.txt
C3H9N_0_1_115_139.0735913790_Gas_only_PBE.txt
C3H9N_0_1_115_139.0735913790_Gas_OPT.txt
C3H9N_0_1_172_138.3581719133_Gas_OPT.txt
C3H9N_0_1_254_138.7790662188_Gas_only_B2P.txt
C3H9N_0_1_254_138.7790662188_Gas_OPT.txt
C3H9N_0_1_254_139.1056311293_Gas_only_PBE.txt
C3H9N_0_1_254_139.1056311293_Gas_OPT.txt
C3H9N_0_1_262_138.8886684987_Gas_freq.txt
C3H9N_0_1_262_138.8886684987_Gas_only_B2P.txt
C3H9N_0_1_262_138.8886684987_Gas_OPT.txt
C3H9N_0_1_262_139.2519463518_Gas_only_PBE.txt
C3H9N_0_1_262_139.2519463518_Gas_OPT.txt
C3H9N_0_1_262_139.2519463518_Gas_Polar.txt
C3H9N_0_1_78_138.5481692393_Gas_only_B2P.txt
C3H9N_0_1_78_138.5481692393_Gas_OPT.txt
C3H9N_0_1_78_138.9736038220_Gas_freq.txt
C3H9N_0_1_78_138.9736038220_Gas_only_PBE.txt
C3H9N_0_1_78_138.9736038220_Gas_OPT.txt
C3H9N_0_1_94_138.4454718616_Gas_freq.txt
C3H9N_0_1_94_138.4454718616_Gas_only_B2P.txt
C3H9N_0_1_94_138.4454718616_Gas_OPT.txt
C3H9N_0_1_94_138.9117644654_Gas_only_PBE.txt
C3H9N_0_1_94_138.9117644654_Gas_OPT.txt
C3H9N_0_1_94_138.9117644654_Gas_Polar.txt
C3H9N_0_1_99_138.6773981487_Gas_freq.txt
C3H9N_0_1_99_138.6773981487_Gas_only_B2P.txt
C3H9N_0_1_99_138.6773981487_Gas_OPT.txt
C3H9N_0_1_99_139.1211291697_Gas_only_PBE.txt
C3H9N_0_1_99_139.1211291697_Gas_OPT.txt
C3H9N_-1_2_262_139.2519463518_Gas_SP_anion.txt
C40H26N2S12_0_1_1528_8216.4998753962_Gas_OPT.txt
C40H34P2Pd2S4_0_1_520_5993.1554871430_Gas_SVP.txt
C40H34P2Pd2S4_0_1_520_5993.2360879505_Gas_freq.txt
C40H34P2Pd2S4_0_1_520_5993.2360879505_Gas_onlyS.txt
C40H34P2Pd2S4_0_1_520_5993.2360879505_Gas_only.txt
C40H34P2Pd2S4_0_1_520_5993.2360879505_Gas_OPT.txt
C40H34P2Pd2S4_0_1_520_5993.2360879505_Gas_TD.txt
C41H20N4S2_0_1_1914_5164.2792341949_Gas_OPT.txt
C41H42N8O4S4_0_1_955_6998.9924027701_Gas_OPT.txt
C42H28N4S7_0_1_879_6831.2117596930_Gas_onlyS.txt
C42H28N4S7_0_1_879_6831.2117596930_Gas_only.txt
C42H28N4S7_0_1_879_6831.2117596930_Gas_OPT.txt
C42H28N4S7_0_1_879_6831.2117596930_Gas_Polar.txt
C42H52S20_0_1_1208_13656.7545574484_Gas_ttf3_svp.txt
C42H52S20_0_1_1836_13920.3150778373_Gas_ttf3_tzPd_v2.txt
C42H52S20_0_1_1836_13932.2547054078_Gas_ttf3_tzPd.txt
C44H32CuF12N6O4S8_0_2_1252_16441.4969944261_Gas_SVP.txt
C44H42FeP2S4_0_1_807_6584.4356821134_Gas_fe_ttf_cvg.txt
C44H42FeP2S4_1_2_807_6571.4825683832_Gas_cat_fe_ttf.txt
C44H43FeP2S4_1_1_809_6609.5725289131_Gas_cat_fe_ttf_H_cvg.txt
C44H43FeP2S4_1_1_809_6609.5725289131_Gas_cat_fe_ttf_H.txt
C45H24N6S9_0_1_1224_9097.8802531532_Gas_onlyS.txt
C46H44FeP2S6_0_1_1003_10670.6866801534_Gas_fe_edtttf_dzvphyb_cvg.txt
C46H44FeP2S6_0_1_1003_10670.6866819170_Gas_fe_edtttf_dzvphyb_only.txt
C46H44FeP2S6_0_1_1003_10716.3381639534_Gas_fe_edtttf_dzvp_cvg.txt
C46H44FeP2S6_0_1_1003_10716.3381645042_Gas_fe_edtttf_dzvp_onlyS.txt
C46H44FeP2S6_0_1_1003_10716.3381645042_Gas_fe_edtttf_dzvp_only.txt
C46H44FeP2S6_0_1_1218_10655.7408411151_Gas_fe_edtttf_tzvphyb_onlyS.txt
C46H44FeP2S6_0_1_1218_10708.1286743417_Gas_fe_edtttf_tzvp_onlyS.txt
C46H44FeP2S6_0_1_1218_10729.7561780546_Gas_fe_edtttf_tzvptpss_onlyS.txt
C46H44FeP2S6_0_1_865_7154.1256481291_Gas_fe_edtttf_only.txt
C46H44FeP2S6_0_1_865_7154.1256481291_Gas_fe_edtttf_ovlap.txt
C46H44FeP2S6_0_1_942_10836.7633484335_Gas_fettf_hybtzv_SP.txt
C46H44FeP2S6_1_2_1003_10668.2287774096_Gas_cat_fe_edtttf_dzvp_onlyS.txt
C46H44FeP2S6_1_2_1003_10668.2287774096_Gas_cat_fe_edtttf_dzvp_only.txt
C46H44FeP2S6_1_2_865_7130.8867757648_Gas_cat_fe_edtttf_only.txt
C46H44FeP2S6_1_2_865_7130.8867757648_Gas_cat_fe_edtttf_ovlap.txt
C46H44FeP2S6_1_2_865_7131.1826414782_Gas_cat_fe_edtttf_holeonly.txt
C46H44FeP2S6_1_2_865_7131.1826414782_Gas_cat_fe_edtttf_holeovlap.txt
C46H45FeP2S6_1_1_1005_10740.0493386128_Gas_onlyS.txt
C46H45FeP2S6_1_1_1005_10740.0493386128_Gas_only.txt
C46H45FeP2S6_1_1_1005_10740.0493390601_Gas_cat_fe_edtttfH_dzvp.txt
C46H45FeP2S6_1_1_867_7172.4880415639_Gas_cat_fe_edtttf_H_cvg.txt
C46H45FeP2S6_1_1_867_7172.4880415639_Gas_cat_fe_edtttf_H_freq.txt
C47H38N4O2S8_0_1_1023_8656.3739984931_Gas_onlyS.txt
C47H38N4O2S8_0_1_1023_8656.3739984931_Gas_OPT.txt
C47H48FeP2S4_0_1_1346_10164.2477101452_Gas_onlyS.txt
C47H48FeP2S4_0_1_1346_10164.2477101452_Gas_only.txt
C47H48FeP2S4_1_2_1346_10139.8187460582_Gas_cat_fettfMe_tzvp.txt
C47H48FeP2S4_1_2_1346_10139.8187460582_Gas_onlyS.txt
C47H48FeP2S4_1_2_1346_10139.8187460582_Gas_only.txt
C47H48FeP2S4_2_1_1346_10098.6749081136_Gas_dicatS_fettfMe_tzvp.txt
C47H48FeP2S4_2_1_1346_10098.6749081136_Gas_dicatS_freq.txt
C47H48FeP2S4_2_1_1346_10098.6749081136_Gas_onlyS.txt
C47H48FeP2S4_2_1_1346_10117.8867096388_Gas_dicatS_R_freq.txt
C47H48FeP2S4_2_1_1346_10117.8867096388_Gas_dicatS_R.txt
C47H48FeP2S4_2_1_1346_10117.8867096388_Gas_only.txt
C47H48FeP2S4_2_3_1346_10091.6568795730_Gas_dicatT_fettfMe_tzvp.txt
C47H48FeP2S4_2_3_1346_10091.6568795730_Gas_onlyS.txt
C48H30N4S2_0_1_968_6139.2294023187_Gas_OPT.txt
C48H30Ni6S30_0_5_1878_35166.4084621085_Gas_dmit_ds1_only.txt
C48H32N4S2_0_1_978_6106.5607261638_Gas_OPT.txt
C48H46N6O4S_0_1_981_6566.6597167793_Gas_OPT.txt
C49H32O8S4_0_1_1091_9312.8868563045_Gas_OPT.txt
C4H10_0_1_414_131.0437891428_Gas_freq.txt
C4H10_0_1_414_131.0438515099_Gas_NMR.txt
C4H10_0_1_414_131.0438515099_Gas_OPT.txt
C4H10_0_1_414_135.0414794645_Gas_freq.txt
C4H10_0_1_414_135.0416286603_Gas_NMR.txt
C4H10_0_1_414_135.0416286603_Gas_OPT.txt
C4H10O_0_1_125_190.4064009397_Gas_OPT_S.txt
C4H10O_0_1_180_190.1545805901_1PBE 6-31_OPT_MPCM.txt
C4H10O_0_1_180_190.1545805901_Chloroform_NMR_PCM.txt
C4H10O_0_1_180_190.3803447447_Gas_NMR.txt
C4H10O_0_1_180_190.3803447447_Gas_OPT_M.txt
C4H10O_0_1_345_190.7057485839_Gas_IR.txt
C4H10O_0_1_345_190.7057485839_Gas_OPT_L.txt
C4H12Si_0_1_139_245.1196398257_Gas_OPT_S.txt
C4H12Si_0_1_202_245.5807982477_Gas_NMR.txt
C4H12Si_0_1_202_245.5807982477_Gas_OPT_M.txt
C4H12Si_0_1_202_245.6225429646_Chloroform_NMR_PCM.txt
C4H12Si_0_1_202_245.6225429646_E1PBE 6-3_OPT_MPCM.txt
C4H12Si_0_1_383_246.3480510960_Gas_IR.txt
C4H12Si_0_1_383_246.3480510960_Gas_OPT_L.txt
C4H12Si_0_1_383_246.3531998613_Gas_freq.txt
C4H12Si_0_1_383_246.3531998613_Gas_NMR.txt
C4H12Si_0_1_383_246.3531998613_Gas_OPT.txt
C4H12Si_0_1_510_245.7620698200_Gas_freq.txt
C4H12Si_0_1_510_245.7621292813_Gas_NMR.txt
C4H12Si_0_1_510_245.7621292813_Gas_OPT.txt
C4H4_0_3_192_99.8064567227_Gas_OPT.txt
C4H4O_0_1_102_160.8654152131_Gas_freq.txt
C4H4O_0_1_102_160.8654152131_Gas_only_B2P.txt
C4H4O_0_1_102_160.8654152131_Gas_OPT.txt
C4H4O_0_1_102_161.5825999612_Gas_freq.txt
C4H4O_0_1_102_161.5825999612_Gas_only_PBE.txt
C4H4O_0_1_102_161.5825999612_Gas_OPT.txt
C4H4O_0_1_103_160.4724697750_Gas_freq.txt
C4H4O_0_1_103_160.4724697750_Gas_only_B2P.txt
C4H4O_0_1_103_160.4724697750_Gas_OPT.txt
C4H4O_0_1_103_161.2067575974_Gas_freq.txt
C4H4O_0_1_103_161.2067575974_Gas_only_PBE.txt
C4H4O_0_1_103_161.2067575974_Gas_OPT.txt
C4H4O_0_1_103_161.2067575974_Gas_Polar.txt
C4H4O_0_1_122_160.7739021671_Gas_freq.txt
C4H4O_0_1_122_160.7739021671_Gas_only_B2P.txt
C4H4O_0_1_122_160.7739021671_Gas_OPT.txt
C4H4O_0_1_122_161.5276161081_Gas_freq.txt
C4H4O_0_1_122_161.5276161081_Gas_only_PBE.txt
C4H4O_0_1_122_161.5276161081_Gas_OPT.txt
C4H4O_0_1_157_160.8481541166_Gas_OPT.txt
C4H4O_0_1_216_160.9739067165_Gas_freq.txt
C4H4O_0_1_216_160.9739067165_Gas_only_B2P.txt
C4H4O_0_1_216_160.9739067165_Gas_OPT.txt
C4H4O_0_1_216_161.5637242595_Gas_freq.txt
C4H4O_0_1_216_161.5637242595_Gas_only_PBE.txt
C4H4O_0_1_216_161.5637242595_Gas_OPT.txt
C4H4O_0_1_226_161.1911013935_Gas_freq.txt
C4H4O_0_1_226_161.1911013935_Gas_only_B2P.txt
C4H4O_0_1_226_161.1911013935_Gas_OPT.txt
C4H4O_0_1_226_161.8131638436_Gas_freq.txt
C4H4O_0_1_226_161.8131638436_Gas_only_PBE.txt
C4H4O_0_1_226_161.8131638436_Gas_OPT.txt
C4H4O_0_1_226_161.8131638436_Gas_Polar.txt
C4H4O_0_1_83_160.6799440256_Gas_freq.txt
C4H4O_0_1_83_160.6799440256_Gas_only_B2P.txt
C4H4O_0_1_83_160.6799440256_Gas_OPT.txt
C4H4O_0_1_83_161.3440684975_Gas_freq.txt
C4H4O_0_1_83_161.3440684975_Gas_only_PBE.txt
C4H4O_0_1_83_161.3440684975_Gas_OPT.txt
C4H4O_-1_2_226_161.8131638436_Gas_SP_anion.txt
C4H4S_0_1_119_202.6386177225_Gas_thiophene.txt
C4H4S_0_1_161_202.0468443832_Gas_OPT.txt
C4H4S_0_1_167_203.3897068641_Gas_onlyS.txt
C4H4S_0_1_167_203.3897068641_Gas_thiophene_TD.txt
C4H4S_0_1_167_203.3897068641_Gas_thiophene_tzp.txt
C4H4S_0_1_33_203.3897068641_Gas_onlyS.txt
C4H4S_0_1_33_203.3897068641_Gas_thiophene_sto.txt
C4H4S_0_1_87_202.6913233458_Gas_onlyS.txt
C4H4S_0_1_87_202.6913233458_Gas_thiophene_dzp.txt
C4H4S_1_2_167_201.8765964192_Gas_cat_thioph_tzp_TD.txt
C4H4S_1_2_167_201.8765964192_Gas_cat_thioph_tzp.txt
C4H4S_1_2_167_201.8765964192_Gas_onlyS.txt
C4H4S_1_2_33_201.8765964192_Gas_cat_thioph_sto.txt
C4H4S4_-2_1_200_676.6995569065_Gas_dithio2f_b3lyptzv.txt
C4H4S4_-2_1_200_676.6995569065_Gas_dithio2f_bp86tzv.txt
C4H5N_0_1_120_161.1302847452_Gas_pyrrole.txt
C4H5N3_0_1_115_275.3806090537_Gas_pymNH2_bpdzp_onlyS.txt
C4H5N3_0_1_115_275.3806090537_Gas_pymNH2_bpdzp_td.txt
C4H5N3_0_1_115_275.3806090537_Gas_pymNH2_bpdzp.txt
C4H5N3_0_1_115_278.2255941766_Gas_pymNH2_pbe1dzp_onlyS.txt
C4H5N3_0_1_115_278.2255941766_Gas_pymNH2_pbe1dzp_only.txt
C4H5N3_0_1_115_278.2255941766_Gas_pymNH2_pbe1dzp_td2.txt
C4H5N3_0_1_115_278.2255941766_Gas_pymNH2_pbe1dzp_td.txt
C4H5N3_0_1_115_278.2255941766_Gas_pymNH2_pbe1dzp.txt
C4H5N3O_0_1_387_361.4063365740_Gas_freq.txt
C4H5N3O_0_1_387_361.4063365740_Gas_onlyS.txt
C4H5N3O_0_1_387_361.4063365740_Gas_only.txt
C4H5N3O_0_1_387_361.4063365740_Gas_OPT.txt
C4H6_0_1_106_103.6691809102_Gas_butadiene.txt
C4H6_0_1_124_104.6148203354_Gas_only.txt
C4H6_0_1_124_104.6148203354_Gas_OPT.txt
C4H6_0_1_148_104.5074496339_Gas_OPT.txt
C4H6_0_1_220_104.1313559283_Gas_OPT.txt
C4H6_0_1_220_105.0772946965_Gas_OPT.txt
C4H6_0_1_226_104.1465928996_Gas_OPT.txt
C4H6_0_1_26_103.6691809102_Gas_TD.txt
C4H6O_0_1_236_163.1463389147_Gas_freq1b.txt
C4H6O_0_1_236_163.1463389147_Gas_OPT1b.txt
C4H6O_0_1_236_163.1489239511_Gas_OPT1.txt
C4H6O_0_1_236_164.5497130563_Gas_freq1.txt
C4H6O_0_1_236_164.5497130563_Gas_OPT1.txt
C4H6O_0_1_285_163.2045248892_Gas_freq2b.txt
C4H6O_0_1_285_163.2045248892_Gas_OPT2b.txt
C4H6O_0_1_285_163.2054446635_Gas_OPT2.txt
C4H6O_0_1_285_164.6122944598_Gas_freq2b.txt
C4H6O_0_1_285_164.6122944598_Gas_OPT2b.txt
C4H6O_0_1_285_164.6145385644_Gas_freq2.txt
C4H6O_0_1_285_164.6145385644_Gas_OPT2.txt
C4H6O_0_1_87_162.4057796016_Gas_SVP.txt
C4H7_1_1_241_110.6330645610_Gas_OPT.txt
C4H7_1_1_241_110.6336339153_Gas_OPT.txt
C4H7Br_0_1_301_254.7241290070_Gas_OPT.txt
C4H7Br_0_1_301_290.4740616966_Gas_OPT.txt
C4H7Br_0_1_301_305.1015551581_Gas_OPT.txt
C4H7Br_0_1_301_311.9238239887_Gas_OPT.txt
C4H7Br_0_1_301_311.9319135599_Gas_OPT.txt
C4H7Br_0_1_301_311.9365663650_Gas_OPT.txt
C4H8_0_1_136_117.3777055832_Gas_only.txt
C4H8_0_1_136_117.3777055832_Gas_OPT.txt
C4H8_0_1_248_127.6156106809_Gas_OPT.txt
C4H8_0_1_368_124.7660298300_Gas_freq.txt
C4H8_0_1_368_124.7661832311_Gas_NMR.txt
C4H8_0_1_368_124.7661832311_Gas_OPT.txt
C4H8_0_1_368_126.8297366385_Gas_NMR.txt
C4H8_0_1_368_126.8297366385_Gas_OPT.txt
C4H8O_0_1_115_189.6155539509_Gas_OPT_S.txt
C4H8O_0_1_115_191.2971384426_Gas_OPT_S.txt
C4H8O_0_1_166_189.5243468048_Chloroform_NMR_PCM.txt
C4H8O_0_1_166_189.5243468048_PBE 6-311_OPT_MPCM.txt
C4H8O_0_1_166_189.6954824016_Gas_NMR.txt
C4H8O_0_1_166_189.6954824016_Gas_OPT_M.txt
C4H8O_0_1_166_191.1837780280_Chloroform_NMR_PCM.txt
C4H8O_0_1_166_191.1837780280_PBE 6-311_OPT_MPCM.txt
C4H8O_0_1_166_191.3556419769_Gas_NMR.txt
C4H8O_0_1_166_191.3556419769_Gas_OPT_M.txt
C4H8O_0_1_315_190.0448260041_Gas_IR.txt
C4H8O_0_1_315_190.0448260041_Gas_OPT_L.txt
C4H8O_0_1_315_191.6785533792_Gas_IR.txt
C4H8O_0_1_315_191.6785533792_Gas_OPT_L.txt
C4H8O2_0_1_130_238.8896452984_Gas_OPT_S.txt
C4H8O2_0_1_188_239.0366528979_Chloroform_NMR_PCM.txt
C4H8O2_0_1_188_239.0366528979_PBE 6-311_OPT_MPCM.txt
C4H8O2_0_1_188_239.0845059092_Gas_NMR.txt
C4H8O2_0_1_188_239.0845059092_Gas_OPT_M.txt
C4H8O2_0_1_354_239.5076336686_Gas_IR.txt
C4H8O2_0_1_354_239.5076336686_Gas_OPT_L.txt
C4H9Cl_0_1_117_240.2532540000_Gas_only_B2P.txt
C4H9Cl_0_1_117_240.2532540000_Gas_OPT.txt
C4H9Cl_0_1_117_240.9909584530_Gas_only_PBE.txt
C4H9Cl_0_1_117_240.9909584530_Gas_OPT.txt
C4H9Cl_0_1_117_240.9909584530_Gas_Polar.txt
C4H9Cl_0_1_124_241.0827369108_Gas_OPT_S.txt
C4H9Cl_0_1_181_240.9004573949_1PBE 6-31_OPT_MPCM.txt
C4H9Cl_0_1_181_240.9004573949_Chloroform_NMR_PCM.txt
C4H9Cl_0_1_181_241.2723758772_Gas_NMR.txt
C4H9Cl_0_1_181_241.2723758772_Gas_OPT_M.txt
C4H9Cl_0_1_304_241.8646174153_Gas_only_PBE.txt
C4H9Cl_0_1_304_241.8646174153_Gas_OPT.txt
C4H9Cl_0_1_304_241.8646174153_Gas_Polar.txt
C4H9Cl_0_1_338_242.0319109829_Gas_IR.txt
C4H9Cl_0_1_338_242.0319109829_Gas_OPT_L.txt
C4H9Cl_-1_2_304_241.8646174153_Gas_SP_anion.txt
C4H9F_0_1_113_197.0683965068_Gas_only_B2P.txt
C4H9F_0_1_113_197.0683965068_Gas_OPT.txt
C4H9F_0_1_113_197.6553150676_Gas_only_PBE.txt
C4H9F_0_1_113_197.6553150676_Gas_OPT.txt
C4H9F_0_1_113_197.6553150676_Gas_Polar.txt
C4H9F_0_1_296_198.4588374440_Gas_only_PBE.txt
C4H9F_0_1_296_198.4588374440_Gas_OPT.txt
C4H9F_0_1_296_198.4588374440_Gas_Polar.txt
C4H9F_-1_2_296_198.4588374440_Gas_SP_anion.txt
C50H74S4_0_1_1934_8345.8049465932_Gas_dim_CpAlk_trans_tzp.txt
C50H74S4_0_1_1934_8495.3256707984_Gas_dim_CpAlk_cis_tzp.txt
C50H74S4_0_1_974_8325.9941451893_Gas_dim_CpAlk_trans_tzp_TD.txt
C50H74S4_0_1_974_8325.9941451894_Gas_dim_CpAlk_trans_dzp.txt
C50H74S4_0_1_974_8488.3175238988_Gas_dim_CpAlk_cis_dzp.txt
C50H74S4_0_1_974_8488.3175238988_Gas_dim_CpAlk_cis_tzp_TD.txt
C50H74S4_1_2_1934_8353.9026614023_Gas_cat_dim_CpAlk_trans_tzp.txt
C50H74S4_1_2_1934_8516.0629755532_Gas_cat_dim_CpAlk_cis_tzp.txt
C52H48N4O4S9_0_1_1167_10559.3213846604_Gas_onlyS.txt
C52H48N4O4S9_0_1_1167_10559.3213846605_Gas_OPT.txt
C53H20N8S6_0_1_2626_9720.0873330172_Gas_OPT.txt
C53H42N2O4_0_1_1095_7841.7670962214_Gas_OPT.txt
C56H30N4O10S8_0_1_2222_14240.5651165813_Gas_OPT.txt
C57H34N6_0_1_2652_8234.4284830458_Gas_OPT.txt
C57H42N2O4S4_0_1_1231_9802.8358203543_Gas_OPT.txt
C5H10_0_1_460_186.2540981531_Gas_NMR.txt
C5H10_0_1_460_186.2540981531_Gas_OPT.txt
C5H10O_0_1_110_240.7153137969_Gas_freq.txt
C5H10O_0_1_110_240.7153137969_Gas_only_B2P.txt
C5H10O_0_1_110_240.7153137969_Gas_OPT.txt
C5H10O_0_1_110_241.5314151585_Gas_freq.txt
C5H10O_0_1_110_241.5314151585_Gas_only_PBE.txt
C5H10O_0_1_110_241.5314151585_Gas_OPT.txt
C5H10O_0_1_134_240.5115623471_Gas_only_B2P.txt
C5H10O_0_1_134_240.5115623471_Gas_OPT.txt
C5H10O_0_1_134_241.4695383889_Gas_freq.txt
C5H10O_0_1_134_241.4695383889_Gas_only_PBE.txt
C5H10O_0_1_134_241.4695383889_Gas_OPT.txt
C5H10O_0_1_134_241.4695383889_Gas_Polar.txt
C5H10O_0_1_138_240.9795637213_Gas_freq.txt
C5H10O_0_1_138_240.9795637213_Gas_only_B2P.txt
C5H10O_0_1_138_240.9795637213_Gas_OPT.txt
C5H10O_0_1_138_241.9647746800_Gas_freq.txt
C5H10O_0_1_138_241.9647746800_Gas_only_PBE.txt
C5H10O_0_1_138_241.9647746800_Gas_OPT.txt
C5H10O_0_1_162_240.9633552644_Gas_only_B2P.txt
C5H10O_0_1_162_240.9633552644_Gas_OPT.txt
C5H10O_0_1_162_241.9934919177_Gas_freq.txt
C5H10O_0_1_162_241.9934919177_Gas_only_PBE.txt
C5H10O_0_1_162_241.9934919177_Gas_OPT.txt
C5H10O_0_1_230_239.7099035356_Gas_OPT.txt
C5H10O_0_1_332_241.1421205645_Gas_only_B2P.txt
C5H10O_0_1_332_241.1421205645_Gas_OPT.txt
C5H10O_0_1_332_241.8955066229_Gas_only_PBE.txt
C5H10O_0_1_332_241.8955066229_Gas_OPT.txt
C5H10O_0_1_344_241.6383111189_Gas_only_B2P.txt
C5H10O_0_1_344_241.6383111189_Gas_OPT.txt
C5H10O_0_1_344_242.3652147940_Gas_freq.txt
C5H10O_0_1_344_242.3652147940_Gas_only_PBE.txt
C5H10O_0_1_344_242.3652147940_Gas_OPT.txt
C5H10O_0_1_344_242.3652147940_Gas_Polar.txt
C5H10O_-1_2_344_242.3652147940_Gas_SP_anion.txt
C5H12_0_1_135_185.0167754708_Gas_OPT_S.txt
C5H12_0_1_194_185.1539937040_BE 6-311+_OPT_MPCM.txt
C5H12_0_1_194_185.1539937040_Chloroform_NMR_PCM.txt
C5H12_0_1_194_185.1539937040_Gas_NMR.txt
C5H12_0_1_194_185.1539937040_Gas_OPT_M.txt
C5H12_0_1_375_185.5179314620_Gas_IR.txt
C5H12_0_1_375_185.5179314620_Gas_OPT_L.txt
C5H12_0_1_506_185.5090636936_Gas_freq.txt
C5H12_0_1_506_185.5091128334_Gas_NMR.txt
C5H12_0_1_506_185.5091128334_Gas_OPT.txt
C5H12_0_1_506_193.1015577145_Gas_freq.txt
C5H12_0_1_506_193.1053770442_Gas_NMR.txt
C5H12_0_1_506_193.1053770442_Gas_OPT.txt
C5H12_0_1_506_199.1551430940_Gas_freq.txt
C5H12_0_1_506_199.1551940760_Gas_NMR.txt
C5H12_0_1_506_199.1551940760_Gas_OPT.txt
C5H5N_0_1_100_205.8280538225_Gas_freq.txt
C5H5N_0_1_100_205.8280538225_Gas_only_B2P.txt
C5H5N_0_1_100_205.8280538225_Gas_OPT.txt
C5H5N_0_1_100_206.3956966257_Gas_freq.txt
C5H5N_0_1_100_206.3956966257_Gas_only_PBE.txt
C5H5N_0_1_100_206.3956966257_Gas_OPT.txt
C5H5N_0_1_123_206.0078139096_Gas_freq.txt
C5H5N_0_1_123_206.0078139096_Gas_only_B2P.txt
C5H5N_0_1_123_206.0078139096_Gas_OPT.txt
C5H5N_0_1_123_206.7518605361_Gas_freq.txt
C5H5N_0_1_123_206.7518605361_Gas_only_PBE.txt
C5H5N_0_1_123_206.7518605361_Gas_OPT.txt
C5H5N_0_1_124_205.6074774469_Gas_freq.txt
C5H5N_0_1_124_205.6074774469_Gas_only_B2P.txt
C5H5N_0_1_124_205.6074774469_Gas_OPT.txt
C5H5N_0_1_124_206.2507189088_Gas_freq.txt
C5H5N_0_1_124_206.2507189088_Gas_only_PBE.txt
C5H5N_0_1_124_206.2507189088_Gas_OPT.txt
C5H5N_0_1_124_206.2507189088_Gas_Polar.txt
C5H5N_0_1_147_205.9247072070_Gas_freq.txt
C5H5N_0_1_147_205.9247072070_Gas_only_B2P.txt
C5H5N_0_1_147_205.9247072070_Gas_OPT.txt
C5H5N_0_1_147_206.7068682942_Gas_freq.txt
C5H5N_0_1_147_206.7068682942_Gas_only_PBE.txt
C5H5N_0_1_147_206.7068682942_Gas_OPT.txt
C5H5N_0_1_262_206.1487377123_Gas_freq.txt
C5H5N_0_1_262_206.1487377123_Gas_only_B2P.txt
C5H5N_0_1_262_206.1487377123_Gas_OPT.txt
C5H5N_0_1_262_206.7052677198_Gas_freq.txt
C5H5N_0_1_262_206.7052677198_Gas_only_PBE.txt
C5H5N_0_1_262_206.7052677198_Gas_OPT.txt
C5H5N_0_1_274_206.5775391718_Gas_freq.txt
C5H5N_0_1_274_206.5775391718_Gas_only_B2P.txt
C5H5N_0_1_274_206.5775391718_Gas_OPT.txt
C5H5N_0_1_274_207.1544122311_Gas_freq.txt
C5H5N_0_1_274_207.1544122311_Gas_only_PBE.txt
C5H5N_0_1_274_207.1544122311_Gas_OPT.txt
C5H5N_0_1_274_207.1544122311_Gas_Polar.txt
C5H5N_-1_2_274_207.1544122311_Gas_SP_anion.txt
C5H5Ni_2_2_160_381.2690625951_Gas_cpni4f_b3lyptzv.txt
C5H5Ni_2_2_160_381.2804698230_Gas_cpni1f_b3lyptzv.txt
C5H5Ni_2_2_160_381.4824531248_Gas_cpni3f_b3lyptzv.txt
C5H5Ni_2_2_160_381.4831994757_Gas_cpni2f_b3lyptzv.txt
C5H6_0_1_146_156.6305165584_Gas_CpH_tzPd_freq.txt
C5H6_0_1_146_156.6305165584_Gas_CpH_tzPd.txt
C5H6N2_0_1_117_273.3361716532_Gas_pyN_bpdzp_onlyS.txt
C5H6N2_0_1_117_273.3361716532_Gas_pyN_bpdzp_td.txt
C5H6N2_0_1_117_273.3361716532_Gas_pyN_bpdzp.txt
C5H6N2_0_1_117_275.9654272624_Gas_pyN_pbe1dzp_onlyS.txt
C5H6N2_0_1_117_275.9654272624_Gas_pyN_pbe1dzp_only.txt
C5H6N2_0_1_117_275.9654272624_Gas_pyN_pbe1dzp_td2.txt
C5H6N2_0_1_117_275.9654272624_Gas_pyN_pbe1dzp_td.txt
C5H6N2_0_1_117_275.9654272624_Gas_pyN_pbe1dzp.txt
C5H6N2O_0_1_132_356.5142917085_Gas_pyNO_bpdzp_onlyS.txt
C5H6N2O_0_1_132_356.5142917085_Gas_pyNO_bpdzp_td.txt
C5H6N2O_0_1_132_356.5142917085_Gas_pyNO_bpdzp.txt
C5H6N2O_0_1_132_360.3994569911_Gas_pyNO_pbe1dzp_onlyS.txt
C5H6N2O_0_1_132_360.3994569911_Gas_pyNO_pbe1dzp_only.txt
C5H6N2O_0_1_132_360.3994569911_Gas_pyNO_pbe1dzp_td2.txt
C5H6N2O_0_1_132_360.3994569911_Gas_pyNO_pbe1dzp_td.txt
C5H6N2O_0_1_132_360.3994569911_Gas_pyNO_pbe1dzp.txt
C5H6OS2_0_1_256_514.7391387788_Gas_freq.txt
C5H6OS2_0_1_256_514.7391387788_Gas_only.txt
C5H6OS2_0_1_256_514.7391387788_Gas_OPT.txt
C5H6OS2_0_1_378_516.1272285553_Gas_freq.txt
C5H6OS2_0_1_378_516.1272285553_Gas_only.txt
C5H6OS2_0_1_378_516.1272285553_Gas_OPT.txt
C5H6OS2_-1_2_256_514.7391387788_Gas_SP_anion.txt
C5H6OS2_1_2_256_514.7391387788_Gas_SP_cat.txt
C5H6OS2_-1_2_378_516.1272285553_Gas_SP_anion.txt
C5H6OS2_1_2_378_516.1272285553_Gas_SP_cat.txt
C5H6S4_-2_1_226_791.3414377765_Gas_dithio3f_b3lyptzv.txt
C5H6S4_-2_1_226_791.3414377765_Gas_dithio3f_bp86tzv.txt
C5H8_0_1_258_168.1723986022_Gas_freq1.txt
C5H8_0_1_258_168.1723986022_Gas_OPT1.txt
C5H8_0_1_258_168.1832532478_Gas_freq1b.txt
C5H8_0_1_258_168.1832532478_Gas_OPT1b.txt
C5H8_0_1_315_168.2226940852_Gas_freq2.txt
C5H8_0_1_315_168.2226940852_Gas_OPT2.txt
C5H8_0_1_315_168.2226940853_Gas_freq2.txt
C5H8_0_1_315_168.2226940853_Gas_OPT2.txt
C5H8_0_1_315_168.2366582957_Gas_freq2b.txt
C5H8_0_1_315_168.2366582957_Gas_OPT2b.txt
C5H8_0_1_91_167.7383838712_Gas_SVP.txt
C5H8O_0_1_106_226.3139736022_Gas_SVP2.txt
C5H8O_0_1_106_226.3239684201_Gas_SVP.txt
C5H8O_0_1_292_227.2400221890_Gas_OPT1.txt
C5H8O_0_1_292_227.2400221890_Gas_PolarOptRot1.txt
C5H8O_0_1_292_227.2483450171_Gas_freq1b.txt
C5H8O_0_1_292_227.2483450171_Gas_OPT1b.txt
C5H8O_0_1_292_227.2483450171_Gas_PolarOptRot1b.txt
C5H8O_0_1_292_229.1549445638_Gas_freq1.txt
C5H8O_0_1_292_229.1549445638_Gas_OPT1.txt
C5H8O_0_1_292_229.1549445638_Gas_PolarOptRot1.txt
C5H8O_0_1_292_229.1602258092_Gas_freq1b.txt
C5H8O_0_1_292_229.1602258092_Gas_OPT1b.txt
C5H8O_0_1_292_229.1602258092_Gas_PolarOptRot1b.txt
C5H8O_0_1_354_227.3304895346_Gas_OPT2.txt
C5H8O_0_1_354_227.3304895346_Gas_PolarOptRot2.txt
C5H8O_0_1_354_227.3343891088_Gas_freq2b.txt
C5H8O_0_1_354_227.3343891088_Gas_OPT2b.txt
C5H8O_0_1_354_227.3343891088_Gas_PolarOptRot2b.txt
C5H8O_0_1_354_229.2485799019_Gas_freq2.txt
C5H8O_0_1_354_229.2485799019_Gas_OPT2.txt
C5H8O_0_1_354_229.2485799019_Gas_PolarOptRot2.txt
C5H8O_0_1_354_229.2527390759_Gas_freq2b.txt
C5H8O_0_1_354_229.2527390759_Gas_OPT2b.txt
C5H8O_0_1_354_229.2527390759_Gas_PolarOptRot2b.txt
C5HN3_0_1_284_262.0922338928_Gas_OPT.txt
C5HN3_0_1_284_262.1995493557_Gas_OPT.txt
C61H44N4O2S4_0_1_3106_11358.6849813092_Gas_OPT.txt
C61H46N2O4S2_0_1_1273_9319.3784207720_Gas_OPT.txt
C61H46N2O4S2_0_1_1273_9396.6535814944_Gas_OPT.txt
C61H46N2O4S2_0_1_1273_9804.3674257498_Gas_OPT.txt
C65H50N2O4_0_1_1315_9392.3851186255_Gas_OPT.txt
C6H10_0_1_192_224.5933724783_Gas_butadiene_cis_tzPd_freq.txt
C6H10_0_1_192_225.0401693519_Gas_butadiene_tzPd_freq.txt
C6H10_0_1_192_225.0401693519_Gas_butadiene_tzPd.txt
C6H10_0_1_192_225.0401693519_Gas_only.txt
C6H10_0_1_344_237.8014319166_Gas_OPT.txt
C6H10O_0_1_255_274.2612164886_Gas_OPT.txt
C6H12_0_1_150_256.1962761334_Gas_OPT_S.txt
C6H12_0_1_216_256.4048291492_BE 6-311+_OPT_MPCM.txt
C6H12_0_1_216_256.4048291492_Chloroform_NMR_PCM.txt
C6H12_0_1_216_256.4048291492_Gas_NMR.txt
C6H12_0_1_216_256.4048291492_Gas_OPT_M.txt
C6H12_0_1_414_256.9478197349_Gas_IR.txt
C6H12_0_1_414_256.9478197349_Gas_OPT_L.txt
C6H12O5P_-1_1_400_894.9983154249_Gas_OPT.txt
C6H14_0_1_160_244.3119191220_Gas_OPT_S.txt
C6H14_0_1_230_244.4816473014_BE 6-311+_OPT_MPCM.txt
C6H14_0_1_230_244.4816473014_Chloroform_NMR_PCM.txt
C6H14_0_1_230_244.4816473014_Gas_NMR.txt
C6H14_0_1_230_244.4816473014_Gas_OPT_M.txt
C6H14_0_1_444_244.9204224759_Gas_IR.txt
C6H14_0_1_444_244.9204224759_Gas_OPT_L.txt
C6H14_0_1_598_244.9527633167_Gas_freq.txt
C6H14_0_1_598_244.9528148799_Gas_NMR.txt
C6H14_0_1_598_244.9528148799_Gas_OPT.txt
C6H14_0_1_598_254.5441874213_Gas_NMR.txt
C6H14_0_1_598_254.5441874213_Gas_OPT.txt
C6H14_0_1_598_257.3498544630_Gas_freq.txt
C6H14_0_1_598_257.3499698358_Gas_NMR.txt
C6H14_0_1_598_257.3499698358_Gas_OPT.txt
C6H14_0_1_598_263.6436704178_Gas_freq.txt
C6H14_0_1_598_263.6438247921_Gas_NMR.txt
C6H14_0_1_598_263.6438247921_Gas_OPT.txt
C6H15N_0_1_135_339.2554260936_Gas_freq.txt
C6H15N_0_1_135_339.2554260936_Gas_only_B2P.txt
C6H15N_0_1_135_339.2554260936_Gas_OPT.txt
C6H15N_0_1_135_340.3946896786_Gas_freq.txt
C6H15N_0_1_135_340.3946896786_Gas_only_PBE.txt
C6H15N_0_1_135_340.3946896786_Gas_OPT.txt
C6H15N_0_1_163_339.0044923045_Gas_freq.txt
C6H15N_0_1_163_339.0044923045_Gas_only_B2P.txt
C6H15N_0_1_163_339.0044923045_Gas_OPT.txt
C6H15N_0_1_163_340.2443469661_Gas_freq.txt
C6H15N_0_1_163_340.2443469661_Gas_only_PBE.txt
C6H15N_0_1_163_340.2443469661_Gas_OPT.txt
C6H15N_0_1_163_340.2443469661_Gas_Polar.txt
C6H15N_0_1_171_339.4949126624_Gas_freq.txt
C6H15N_0_1_171_339.4949126624_Gas_only_B2P.txt
C6H15N_0_1_171_339.4949126624_Gas_OPT.txt
C6H15N_0_1_171_340.7616961836_Gas_freq.txt
C6H15N_0_1_171_340.7616961836_Gas_only_PBE.txt
C6H15N_0_1_171_340.7616961836_Gas_OPT.txt
C6H15N_0_1_199_339.4191001923_Gas_freq.txt
C6H15N_0_1_199_339.4191001923_Gas_only_B2P.txt
C6H15N_0_1_199_339.4191001923_Gas_OPT.txt
C6H15N_0_1_199_340.7181286718_Gas_freq.txt
C6H15N_0_1_199_340.7181286718_Gas_only_PBE.txt
C6H15N_0_1_199_340.7181286718_Gas_OPT.txt
C6H15N_0_1_406_339.9992581759_Gas_only_B2P.txt
C6H15N_0_1_406_340.8035862246_Gas_only_PBE.txt
C6H15N_0_1_434_339.7542976570_Gas_freq.txt
C6H15N_0_1_434_339.7542976570_Gas_OPT.txt
C6H15N_0_1_434_340.6448785424_Gas_freq.txt
C6H15N_0_1_434_340.6448785424_Gas_OPT.txt
C6H15N_0_1_448_340.1879830121_Gas_only_B2P.txt
C6H15N_0_1_448_340.1879830121_Gas_OPT.txt
C6H15N_0_1_448_341.0844531082_Gas_freq.txt
C6H15N_0_1_448_341.0844531082_Gas_only_PBE.txt
C6H15N_0_1_448_341.0844531082_Gas_OPT.txt
C6H15N_0_1_448_341.0844531082_Gas_Polar.txt
C6H15N_-1_2_448_341.0844531082_Gas_SP_anion.txt
C6H2Br2N2S_0_1_458_1255.7954214649_Gas_OPT.txt
C6H2ClN3O6_0_1_662_1223.8963210901_Gas_OPT.txt
C6H3BrN2S_0_1_410_821.8821670336_Gas_OPT.txt
C6H3N3O7_0_1_669_1115.1736334374_Gas_OPT.txt
C6H3N3O7_0_1_669_1115.4061880655_Gas_OPT.txt
C6H4N2S_0_1_362_480.3515952344_Gas_OPT.txt
C6H4O2_0_1_172_322.8227401172_Gas_benzoquinone.txt
C6H4O2_0_1_200_322.6154114227_Gas_only.txt
C6H4O2_0_1_200_322.6154114227_Gas_quinone_tzPd_freq.txt
C6H4O2_0_1_200_322.6154114227_Gas_quinone_tzPd.txt
C6H4O2_0_1_44_322.8227401172_Gas_TD.txt
C6H4S4_0_1_190_854.9125480358_Gas_ttf_bpdzp_td.txt
C6H4S4_0_1_190_854.9125480358_Gas_ttf_bpdzp.txt
C6H4S4_0_1_190_862.3424422579_Gas_freq.txt
C6H4S4_0_1_190_862.3424427856_Gas_only.txt
C6H4S4_0_1_190_862.3424427856_Gas_TTF_D2h_td.txt
C6H4S4_0_1_190_863.7359935766_Gas_ttf_pbe1dzp_onlyS.txt
C6H4S4_0_1_190_863.7359935766_Gas_ttf_pbe1dzp_only.txt
C6H4S4_0_1_190_863.7359935766_Gas_ttf_pbe1dzp_td2.txt
C6H4S4_0_1_190_863.7359935766_Gas_ttf_pbe1dzp_td.txt
C6H4S4_0_1_190_863.7359935766_Gas_ttf_pbe1dzp.txt
C6H4S4_0_1_478_869.1290071132_Gas_ttf_pbe0_tzPd.txt
C6H4S4_0_1_482_868.2839817542_Gas_freq.txt
C6H4S4_0_1_482_868.2839817542_Gas_onlyS.txt
C6H4S4_0_1_482_868.2839817542_Gas_only.txt
C6H4S4_0_1_482_868.2839817542_Gas_OPT.txt
C6H4S4_0_1_482_868.2906735590_Gas_freq.txt
C6H4S4_0_1_482_868.2906735590_Gas_only.txt
C6H4S4_0_1_482_868.2906735590_Gas_OPT.txt
C6H4S4_0_1_482_869.1348842181_Gas_freq.txt
C6H4S4_0_1_482_869.1348842181_Gas_onlyS.txt
C6H4S4_0_1_482_869.1348842181_Gas_only.txt
C6H4S4_0_1_482_869.1348842181_Gas_OPT.txt
C6H4S4_0_1_742_868.3804563228_Gas_OPT_D2h.txt
C6H4S4_0_1_742_868.3804563228_Gas_TD_D2h.txt
C6H4S4_0_1_742_868.3947427706_Gas_freq_D2h.txt
C6H4S4_0_1_742_868.3947427706_Gas_only.txt
C6H4S4_0_1_742_868.3947427706_Gas_OPT_D2h.txt
C6H4S4_0_1_742_868.3947427706_Gas_TD_D2h.txt
C6H4S4_0_1_742_868.4778439834_Gas_OPT_C2h.txt
C6H4S4_0_1_742_868.7590235537_Acetonitrile_OPT_C2v_ACN.txt
C6H4S4_0_1_742_868.7590235537_Acetonitrile_TD_C2v_ACN.txt
C6H4S4_0_1_742_868.8309987969_Dichloromethane_freq_C2v_DCM.txt
C6H4S4_0_1_742_868.8309987969_Dichloromethane_OPT_C2v_DCM.txt
C6H4S4_0_1_742_868.8309987969_Dichloromethane_TD_C2v_DCM.txt
C6H4S4_0_1_742_869.3341612213_Gas_freq_C2v.txt
C6H4S4_0_1_742_869.3341612213_Gas_only.txt
C6H4S4_0_1_742_869.3341612213_Gas_OPT_C2v.txt
C6H4S4_0_1_742_869.3341612213_Gas_TD_C2v.txt
C6H4S4_1_2_482_875.3739303538_Gas_freq.txt
C6H4S4_1_2_482_875.3739303538_Gas_only.txt
C6H4S4_1_2_482_875.3739303538_Gas_OPT.txt
C6H4S4_1_2_482_875.3739303538_Gas_TD.txt
C6H4S4_1_2_482_875.3786782443_Gas_freq.txt
C6H4S4_1_2_482_875.3786782443_Gas_only.txt
C6H4S4_1_2_482_875.3786782443_Gas_OPT.txt
C6H4S4_1_2_482_875.3786782443_Gas_TD.txt
C6H4S4_1_2_482_875.3937559260_Gas_freq.txt
C6H4S4_1_2_482_875.3937559260_Gas_onlyS.txt
C6H4S4_1_2_482_875.3937559260_Gas_only.txt
C6H4S4_1_2_482_875.3937559260_Gas_OPT.txt
C6H4S4_1_2_482_875.3937559260_Gas_TD.txt
C6H5Br_0_1_130_430.0053697828_Gas_freq.txt
C6H5Br_0_1_130_430.0053697828_Gas_only_B2P.txt
C6H5Br_0_1_130_430.0053697828_Gas_OPT.txt
C6H5Br_0_1_130_431.9913690952_Gas_only_PBE.txt
C6H5Br_0_1_130_431.9913690952_Gas_OPT.txt
C6H5Br_0_1_158_430.3485890695_Gas_only_B2P.txt
C6H5Br_0_1_158_430.3485890695_Gas_OPT.txt
C6H5Br_0_1_158_432.4101487468_Gas_freq.txt
C6H5Br_0_1_158_432.4101487468_Gas_only_PBE.txt
C6H5Br_0_1_158_432.4101487468_Gas_OPT.txt
C6H5Br_0_1_158_432.4101487468_Gas_Polar.txt
C6H5Br_0_1_167_430.0104333642_Gas_freq.txt
C6H5Br_0_1_167_430.0104333642_Gas_only_B2P.txt
C6H5Br_0_1_167_430.0104333642_Gas_OPT.txt
C6H5Br_0_1_167_432.0091186733_Gas_only_PBE.txt
C6H5Br_0_1_167_432.0091186733_Gas_OPT.txt
C6H5Br_0_1_195_429.9002325623_Gas_freq.txt
C6H5Br_0_1_195_429.9002325623_Gas_only_B2P.txt
C6H5Br_0_1_195_429.9002325623_Gas_OPT.txt
C6H5Br_0_1_195_431.9311754207_Gas_only_PBE.txt
C6H5Br_0_1_195_431.9311754207_Gas_OPT.txt
C6H5Br_0_1_309_432.8519265820_Gas_only_B2P.txt
C6H5Br_0_1_309_432.8519265820_Gas_OPT.txt
C6H5Br_0_1_309_434.5644632367_Gas_freq.txt
C6H5Br_0_1_309_434.5644632367_Gas_only_PBE.txt
C6H5Br_0_1_309_434.5644632367_Gas_OPT.txt
C6H5Br_0_1_334_431.4486385416_Gas_only_B2P.txt
C6H5Br_0_1_334_431.4486385416_Gas_OPT.txt
C6H5Br_0_1_334_433.1631819908_Gas_freq.txt
C6H5Br_0_1_334_433.1631819908_Gas_only_PBE.txt
C6H5Br_0_1_334_433.1631819908_Gas_OPT.txt
C6H5Br_0_1_334_433.1631819908_Gas_Polar.txt
C6H5Br_-1_2_334_433.1631819908_Gas_SP_anion.txt
C6H5Br_1_2_334_433.1631819908_Gas_SP_cation.txt
C6H5Cl_0_1_316_317.1449307878_Gas_OPT.txt
C6H5NO2_0_1_145_411.5633436886_Gas_freq.txt
C6H5NO2_0_1_145_411.5633436886_Gas_only_B2P.txt
C6H5NO2_0_1_145_411.5633436886_Gas_OPT.txt
C6H5NO2_0_1_145_413.6145776701_Gas_freq.txt
C6H5NO2_0_1_145_413.6145776701_Gas_only_PBE.txt
C6H5NO2_0_1_145_413.6145776701_Gas_OPT.txt
C6H5NO2_0_1_177_411.9645320478_Gas_freq.txt
C6H5NO2_0_1_177_411.9645320478_Gas_only_B2P.txt
C6H5NO2_0_1_177_411.9645320478_Gas_OPT.txt
C6H5NO2_0_1_177_414.2537483112_Gas_freq.txt
C6H5NO2_0_1_177_414.2537483112_Gas_only_PBE.txt
C6H5NO2_0_1_177_414.2537483112_Gas_OPT.txt
C6H5NO2_0_1_181_410.9791377404_Gas_freq.txt
C6H5NO2_0_1_181_410.9791377404_Gas_only_B2P.txt
C6H5NO2_0_1_181_410.9791377404_Gas_OPT.txt
C6H5NO2_0_1_181_413.2072426860_Gas_freq.txt
C6H5NO2_0_1_181_413.2072426860_Gas_only_PBE.txt
C6H5NO2_0_1_181_413.2072426860_Gas_OPT.txt
C6H5NO2_0_1_181_413.2072426860_Gas_Polar.txt
C6H5NO2_0_1_213_411.6998998165_Gas_freq.txt
C6H5NO2_0_1_213_411.6998998165_Gas_only_B2P.txt
C6H5NO2_0_1_213_411.6998998165_Gas_OPT.txt
C6H5NO2_0_1_213_414.0788158003_Gas_freq.txt
C6H5NO2_0_1_213_414.0788158003_Gas_only_PBE.txt
C6H5NO2_0_1_213_414.0788158003_Gas_OPT.txt
C6H5NO2_0_1_358_414.2380933781_Gas_freq.txt
C6H5NO2_0_1_358_414.2380933781_Gas_only_PBE.txt
C6H5NO2_0_1_358_414.2380933781_Gas_OPT.txt
C6H5NO2_0_1_376_413.0510170972_Gas_freq.txt
C6H5NO2_0_1_376_413.0510170972_Gas_only_B2P.txt
C6H5NO2_0_1_376_413.0510170972_Gas_OPT.txt
C6H5NO2_0_1_376_414.9783575648_Gas_freq.txt
C6H5NO2_0_1_376_414.9783575648_Gas_only_PBE.txt
C6H5NO2_0_1_376_414.9783575648_Gas_OPT.txt
C6H5NO2_0_1_376_414.9783575648_Gas_Polar.txt
C6H5NO2_0_1_376_414.9783575648_Gas_SP_neutreUNR.txt
C6H5NO2_-1_2_376_414.9783575648_Gas_SP_anion.txt
C6H5NO2_1_2_376_414.9783575648_Gas_SP_cation.txt
C6H6_0_1_102_203.2972516313_Gas_freq.txt
C6H6_0_1_102_203.2972516313_Gas_only_B2P.txt
C6H6_0_1_102_203.2972516313_Gas_OPT.txt
C6H6_0_1_102_203.6468662708_Gas_freq.txt
C6H6_0_1_102_203.6468662708_Gas_only_PBE.txt
C6H6_0_1_102_203.6468662708_Gas_OPT.txt
C6H6_0_1_126_202.9945047507_Gas_freq.txt
C6H6_0_1_126_202.9945047507_Gas_only_B2P.txt
C6H6_0_1_126_202.9945047507_Gas_OPT.txt
C6H6_0_1_126_203.4205910874_Gas_OPT.txt
C6H6_0_1_126_203.4492947196_Gas_freq.txt
C6H6_0_1_126_203.4492947196_Gas_only_PBE.txt
C6H6_0_1_126_203.4492947196_Gas_OPT.txt
C6H6_0_1_126_203.4492947196_Gas_Polar.txt
C6H6_0_1_126_203.9811639901_Gas_freq.txt
C6H6_0_1_126_203.9811639901_Gas_only_PBE.txt
C6H6_0_1_126_203.9811639901_Gas_OPT.txt
C6H6_0_1_144_203.4908796885_Gas_benzene.txt
C6H6_0_1_144_203.5492377886_Gas_OPT.txt
C6H6_0_1_150_203.2644471577_Gas_freq.txt
C6H6_0_1_150_203.2644471577_Gas_OPT.txt
C6H6_0_1_150_203.9041424703_Gas_freq.txt
C6H6_0_1_150_203.9041424703_Gas_only_PBE.txt
C6H6_0_1_150_203.9041424703_Gas_OPT.txt
C6H6_0_1_198_203.3447394853_Gas_OPT.txt
C6H6_0_1_258_204.3897651535_Gas_onlyS.txt
C6H6_0_1_258_204.3897651535_Gas_only.txt
C6H6_0_1_258_204.3897651535_Gas_Ph_D6h_freq.txt
C6H6_0_1_258_204.3897651535_Gas_Ph_D6h_TD.txt
C6H6_0_1_258_204.3897651535_Gas_Ph_D6h.txt
C6H6_0_1_276_203.5457663129_Gas_freq.txt
C6H6_0_1_276_203.5457663129_Gas_only_B2P.txt
C6H6_0_1_276_203.5457663129_Gas_OPT.txt
C6H6_0_1_276_203.9068591887_Gas_freq.txt
C6H6_0_1_276_203.9068591887_Gas_only_PBE.txt
C6H6_0_1_276_203.9068591887_Gas_OPT.txt
C6H6_0_1_276_204.2239305622_Ethanol_OPT.txt
C6H6_0_1_276_204.3797461606_Gas_OPT.txt
C6H6_0_1_276_204.3797461611_Gas_OPT.txt
C6H6_0_1_288_203.9677777117_Gas_only_B2P.txt
C6H6_0_1_288_203.9677777117_Gas_OPT.txt
C6H6_0_1_288_203.9677779648_Gas_freq.txt
C6H6_0_1_288_204.3935146147_Gas_freq.txt
C6H6_0_1_288_204.3935146147_Gas_only_PBE.txt
C6H6_0_1_288_204.3935146147_Gas_OPT.txt
C6H6_0_1_288_204.3935146147_Gas_Polar.txt
C6H6_0_1_324_204.4017065544_Gas_IR.txt
C6H6_0_1_324_204.4017065544_Gas_OPT.txt
C6H6_0_1_324_204.4017065544_Gas_TD.txt
C6H6_0_1_36_202.3389537121_Gas_OPT.txt
C6H6_-1_2_288_204.3935146147_Gas_SP_anion.txt
C6H6O_0_1_163_271.3777664041_Gas_phenol.txt
C6H6O_0_1_322_272.5102517666_Gas_freq.txt
C6H6O_0_1_322_272.5102517666_Gas_only_PBE.txt
C6H6O_0_1_322_272.5102517666_Gas_OPT.txt
C6H6O_0_1_322_272.5102517666_Gas_Polar.txt
C6H6O_0_1_41_271.3777664041_Gas_TD.txt
C6H6O_-1_2_322_272.5102517666_Gas_SP_anion.txt
C6H6O_1_2_322_272.5102517666_Gas_SP_cation.txt
C6H6O4_0_1_256_483.0348851593_Gas_dmad_tzPd_freq.txt
C6H6O4_0_1_256_483.0348851593_Gas_dmad_tzPd.txt
C6H6O4_0_1_256_483.0348851593_Gas_only.txt
C6H7N_0_1_119_271.0738179042_Gas_freq.txt
C6H7N_0_1_119_271.0738179042_Gas_only_B2P.txt
C6H7N_0_1_119_271.0738179042_Gas_OPT.txt
C6H7N_0_1_119_271.7089615724_Gas_freq.txt
C6H7N_0_1_119_271.7089615724_Gas_only_PBE.txt
C6H7N_0_1_119_271.7089615724_Gas_OPT.txt
C6H7N_0_1_147_270.7372842775_Gas_freq.txt
C6H7N_0_1_147_270.7372842775_Gas_only_B2P.txt
C6H7N_0_1_147_270.7372842775_Gas_OPT.txt
C6H7N_0_1_147_271.2425307307_Gas_only_B2P.txt
C6H7N_0_1_147_271.2425307307_Gas_OPT.txt
C6H7N_0_1_147_271.4680612802_Gas_freq.txt
C6H7N_0_1_147_271.4680612802_Gas_only_PBE.txt
C6H7N_0_1_147_271.4680612802_Gas_OPT.txt
C6H7N_0_1_147_271.4680612802_Gas_Polar.txt
C6H7N_0_1_147_272.1142130362_Gas_freq.txt
C6H7N_0_1_147_272.1142130362_Gas_only_PBE.txt
C6H7N_0_1_147_272.1142130362_Gas_OPT.txt
C6H7N_0_1_175_271.1037394446_Gas_freq.txt
C6H7N_0_1_175_271.1037394446_Gas_only_B2P.txt
C6H7N_0_1_175_271.1037394446_Gas_OPT.txt
C6H7N_0_1_175_272.0238257095_Gas_freq.txt
C6H7N_0_1_175_272.0238257095_Gas_only_PBE.txt
C6H7N_0_1_175_272.0238257095_Gas_OPT.txt
C6H7N_0_1_322_271.4481261843_Gas_freq.txt
C6H7N_0_1_322_271.4481261843_Gas_only_B2P.txt
C6H7N_0_1_322_271.4481261843_Gas_OPT.txt
C6H7N_0_1_322_272.0871197861_Gas_freq.txt
C6H7N_0_1_322_272.0871197861_Gas_only_PBE.txt
C6H7N_0_1_322_272.0871197861_Gas_OPT.txt
C6H7N_0_1_336_271.9953954771_Gas_freq.txt
C6H7N_0_1_336_271.9953954771_Gas_only_B2P.txt
C6H7N_0_1_336_271.9953954771_Gas_OPT.txt
C6H7N_0_1_336_272.6458846063_Gas_OPT.txt
C6H7N_0_1_336_272.6544142172_Gas_freq.txt
C6H7N_0_1_336_272.6544142172_Gas_only_PBE.txt
C6H7N_0_1_336_272.6544142172_Gas_OPT.txt
C6H7N_0_1_336_272.6544142172_Gas_Polar.txt
C6H7N_-1_2_336_272.6544142172_Gas_SP_anion.txt
C6H7N_1_2_336_272.6544142172_Gas_SP_cation.txt
C6H7NO_0_1_134_344.0315833828_Gas_freq.txt
C6H7NO_0_1_134_344.0315833828_Gas_only_B2P.txt
C6H7NO_0_1_134_344.0315833828_Gas_OPT.txt
C6H7NO_0_1_134_344.9869035327_Gas_freq.txt
C6H7NO_0_1_134_344.9869035327_Gas_only_PBE.txt
C6H7NO_0_1_134_344.9869035327_Gas_OPT.txt
C6H7NO_0_1_165_344.3018751211_Gas_freq.txt
C6H7NO_0_1_165_344.3018751211_Gas_only_B2P.txt
C6H7NO_0_1_165_344.3018751211_Gas_OPT.txt
C6H7NO_0_1_165_345.4899040871_Gas_freq.txt
C6H7NO_0_1_165_345.4899040871_Gas_only_PBE.txt
C6H7NO_0_1_165_345.4899040871_Gas_OPT.txt
C6H7NO_0_1_166_343.5880433921_Gas_only_B2P.txt
C6H7NO_0_1_166_343.5880433921_Gas_OPT.txt
C6H7NO_0_1_166_344.6970423445_Gas_freq.txt
C6H7NO_0_1_166_344.6970423445_Gas_only_PBE.txt
C6H7NO_0_1_166_344.6970423445_Gas_OPT.txt
C6H7NO_0_1_166_344.6970423445_Gas_Polar.txt
C6H7NO_0_1_197_344.1181688264_Gas_freq.txt
C6H7NO_0_1_197_344.1181688264_Gas_only_B2P.txt
C6H7NO_0_1_197_344.1181688264_Gas_OPT.txt
C6H7NO_0_1_197_345.3877921505_Gas_only_PBE.txt
C6H7NO_0_1_197_345.3877921505_Gas_OPT.txt
C6H7NO_0_1_354_344.5505630010_Gas_only_B2P.txt
C6H7NO_0_1_354_344.5505630010_Gas_OPT.txt
C6H7NO_0_1_354_345.4721731203_Gas_freq.txt
C6H7NO_0_1_354_345.4721731203_Gas_only_PBE.txt
C6H7NO_0_1_354_345.4721731203_Gas_OPT.txt
C6H7NO_0_1_370_345.1722741905_Gas_freq.txt
C6H7NO_0_1_370_345.1722741905_Gas_only_B2P.txt
C6H7NO_0_1_370_345.1722741905_Gas_OPT.txt
C6H7NO_0_1_370_346.1315686400_Gas_freq.txt
C6H7NO_0_1_370_346.1315686400_Gas_only_PBE.txt
C6H7NO_0_1_370_346.1315686400_Gas_OPT.txt
C6H7NO_0_1_370_346.1315686400_Gas_Polar.txt
C6H7NO_-1_2_370_346.1315686400_Gas_SP_anion.txt
C6H7NO_1_2_370_346.1315686400_Gas_SP_cation.txt
C6H8S4_-2_1_252_915.9470691878_Gas_dithio4f_bp86tzv.txt
C6H8S4_-2_1_252_917.6707555108_Gas_dithio4f_b3lyptzv.txt
C6N6Rh_-3_5_87_1293.0001533638_Gas_RhCN6.txt
C72H58O8S16_0_1_1620_22402.0306273319_Gas_27_conform_trans_DZP.txt
C72H58O8S16_0_1_1620_22402.0306273319_Gas_only.txt
C72H58O8S16_0_1_1620_23754.2056675207_Gas_27_conform_syn_DZP.txt
C72H58O8S16_0_1_1620_23754.2059284134_Gas_only2.txt
C72H58O8S16_0_1_2220_23754.2056675207_Gas_only.txt
C72H58O8S16_1_2_1620_22483.8433041914_Gas_cat_27_conform_trans_DZP.txt
C72H58O8S16_1_2_1620_22483.8433041914_Gas_only.txt
C7H12FeP2_0_1_282_1081.2112031525_Gas_tmp.txt
C7H12LiO3PS4_0_1_516_1862.5639168253_Gas_OPT.txt
C7H12O3PS4_-1_1_491_1790.6893154940_Gas_OPT.txt
C7H15Cl_0_1_186_493.3619732862_Gas_freq.txt
C7H15Cl_0_1_186_493.3619732862_Gas_only_B2P.txt
C7H15Cl_0_1_186_493.3619732862_Gas_OPT.txt
C7H15Cl_0_1_186_495.1116039481_Gas_freq.txt
C7H15Cl_0_1_186_495.1116039481_Gas_only_PBE.txt
C7H15Cl_0_1_186_495.1116039481_Gas_OPT.txt
C7H15Cl_0_1_186_495.1116039481_Gas_Polar.txt
C7H15Cl_0_1_490_497.0013562402_Gas_freq.txt
C7H15Cl_0_1_490_497.0013562402_Gas_only_PBE.txt
C7H15Cl_0_1_490_497.0013562402_Gas_OPT.txt
C7H15Cl_0_1_490_497.0013562402_Gas_Polar.txt
C7H15Cl_-1_2_490_497.0013562402_Gas_SP_anion.txt
C7H15F_0_1_182_425.5629487452_Gas_freq.txt
C7H15F_0_1_182_425.5629487452_Gas_only_B2P.txt
C7H15F_0_1_182_425.5629487452_Gas_OPT.txt
C7H15F_0_1_182_426.8924833378_Gas_freq.txt
C7H15F_0_1_182_426.8924833378_Gas_only_PBE.txt
C7H15F_0_1_182_426.8924833378_Gas_OPT.txt
C7H15F_0_1_182_426.8924833378_Gas_Polar.txt
C7H15F_0_1_482_428.5565029041_Gas_freq.txt
C7H15F_0_1_482_428.5565029041_Gas_only_PBE.txt
C7H15F_0_1_482_428.5565029041_Gas_OPT.txt
C7H15F_0_1_482_428.5565029041_Gas_Polar.txt
C7H15F_-1_2_482_428.5565029041_Gas_SP_anion.txt
C7H15NO4P_-1_1_449_1012.5491430030_Gas_OPT.txt
C7H3ClOS4_0_1_241_1264.1191412325_Gas_ttfCOCl_bpdzp_onlyS.txt
C7H3ClOS4_0_1_241_1264.1191412325_Gas_ttfCOCl_bpdzp_td.txt
C7H3ClOS4_0_1_241_1264.1191414171_Gas_ttfCOCl_bpdzp.txt
C7H3ClOS4_0_1_241_1278.0298465621_Gas_ttfCOCl_pbe1dzp_onlyS.txt
C7H3ClOS4_0_1_241_1278.0298465621_Gas_ttfCOCl_pbe1dzp_only.txt
C7H3ClOS4_0_1_241_1278.0298465621_Gas_ttfCOCl_pbe1dzp_td2.txt
C7H3ClOS4_0_1_241_1278.0298465621_Gas_ttfCOCl_pbe1dzp_td.txt
C7H3ClOS4_0_1_241_1278.0298465621_Gas_ttfCOCl_pbe1dzp.txt
C7H4OS2_0_1_290_646.5912138047_Gas_freq.txt
C7H4OS2_0_1_290_646.5912138047_Gas_only.txt
C7H4OS2_0_1_290_646.5912138047_Gas_OPT.txt
C7H4OS2_0_1_416_648.4083413125_Gas_freq.txt
C7H4OS2_0_1_416_648.4083413125_Gas_only.txt
C7H4OS2_0_1_416_648.4083413125_Gas_OPT.txt
C7H4OS2_-1_2_290_646.5912138047_Gas_SP_anion.txt
C7H4OS2_1_2_290_646.5912138047_Gas_SP_cat.txt
C7H4OS2_-1_2_416_648.4083413125_Gas_SP_anion.txt
C7H4OS2_1_2_416_648.4083413125_Gas_SP_cat.txt
C7H4OS4_0_1_220_1050.6606663976_Gas_ttfCHO_bpdzp_onlyS.txt
C7H4OS4_0_1_220_1050.6606663976_Gas_ttfCHO_bpdzp_td.txt
C7H4OS4_0_1_220_1050.6606663976_Gas_ttfCHO_bpdzp.txt
C7H4OS4_0_1_220_1061.2827233563_Gas_ttfCHO_pbe1dzp_onlyS.txt
C7H4OS4_0_1_220_1061.2827233563_Gas_ttfCHO_pbe1dzp_only.txt
C7H4OS4_0_1_220_1061.2827233563_Gas_ttfCHO_pbe1dzp_td2.txt
C7H4OS4_0_1_220_1061.2827233563_Gas_ttfCHO_pbe1dzp_td.txt
C7H4OS4_0_1_220_1061.2827233563_Gas_ttfCHO_pbe1dzp.txt
C7H6O_0_1_150_321.5212009161_Gas_OPT.txt
C7H6O_0_1_182_321.1799474512_Gas_OPT.txt
C7H6O_0_1_248_320.8024929178_Gas_OPT.txt
C7H6O4_0_1_351_594.2066786039_Gas_OPT.txt
C7H6O4_1_2_351_596.1533790908_Gas_OPT.txt
C7H6O5S2_0_1_406_1135.1193356975_Gas_freq.txt
C7H6O5S2_0_1_406_1135.1193356975_Gas_only.txt
C7H6O5S2_0_1_406_1135.1193356975_Gas_OPT.txt
C7H6O5S2_0_1_406_1137.3981150537_Gas_only.txt
C7H6O5S2_0_1_406_1137.3981150537_Gas_OPT.txt
C7H6O5S2_0_1_582_1137.4390688718_Gas_freq.txt
C7H6O5S2_0_1_582_1137.4390688718_Gas_only.txt
C7H6O5S2_0_1_582_1137.4390688718_Gas_OPT.txt
C7H6O5S2_0_1_582_1139.8285984643_Gas_freq.txt
C7H6O5S2_0_1_582_1139.8285984643_Gas_only.txt
C7H6O5S2_0_1_582_1139.8285984643_Gas_OPT.txt
C7H6O5S2_-1_2_406_1135.1193356975_Gas_SP_anion.txt
C7H6O5S2_1_2_406_1135.1193356975_Gas_SP_cat.txt
C7H6O5S2_-1_2_406_1137.3981150537_Gas_SP_anion.txt
C7H6O5S2_1_2_406_1137.3981150537_Gas_SP_cat.txt
C7H6O5S2_-1_2_582_1137.4390688718_Gas_SP_anion.txt
C7H6O5S2_1_2_582_1137.4390688718_Gas_SP_cat.txt
C7H6O5S2_-1_2_582_1139.8285984643_Gas_SP_anion.txt
C7H6O5S2_1_2_582_1139.8285984643_Gas_SP_cat.txt
C7H7NO_0_1_456_398.5578827583_Gas_NMR.txt
C7H7NO_0_1_456_398.9217799566_Gas_freq.txt
C7H7NO_0_1_456_398.9217799566_Gas_OPT.txt
C7H7NO_0_1_456_398.9217799566_Gas_TD.txt
C7H7O4_1_1_360_609.9102427810_Gas_OPT.txt
C7H8_0_1_121_268.8103378799_Gas_only_B2P.txt
C7H8_0_1_121_268.8103378799_Gas_only_PBE.txt
C7H8_0_1_121_268.8103378799_Gas_OPT.txt
C7H8_0_1_121_269.3395420760_Gas_only_PBE.txt
C7H8_0_1_121_269.3395420760_Gas_OPT.txt
C7H8_0_1_145_269.3996917250_Gas_OPT_S.txt
C7H8_0_1_149_268.4902397189_Gas_only_B2P.txt
C7H8_0_1_149_268.4902397189_Gas_OPT.txt
C7H8_0_1_149_269.1116934177_Gas_only_PBE.txt
C7H8_0_1_149_269.1116934177_Gas_OPT.txt
C7H8_0_1_149_269.1116934177_Gas_Polar.txt
C7H8_0_1_150_268.9511327270_Gas_only_B2P.txt
C7H8_0_1_150_268.9511327270_Gas_OPT.txt
C7H8_0_1_150_269.7717011332_Gas_only_PBE.txt
C7H8_0_1_150_269.7717011332_Gas_OPT.txt
C7H8_0_1_173_269.1778429904_Gas_toluene.txt
C7H8_0_1_178_268.8299985712_Gas_only_B2P.txt
C7H8_0_1_178_268.8299985712_Gas_OPT.txt
C7H8_0_1_178_269.6883780667_Gas_only_PBE.txt
C7H8_0_1_178_269.6883780667_Gas_OPT.txt
C7H8_0_1_210_269.5664471100_Chloroform_NMR_PCM.txt
C7H8_0_1_210_269.5664471100_E 6-311++_OPT_MPCM.txt
C7H8_0_1_210_269.7592186034_Gas_NMR.txt
C7H8_0_1_210_269.7592186034_Gas_OPT_M.txt
C7H8_0_1_336_269.1375312139_Gas_only_B2P.txt
C7H8_0_1_336_269.1375312139_Gas_OPT.txt
C7H8_0_1_336_269.7007759893_Gas_only_PBE.txt
C7H8_0_1_336_269.7007759893_Gas_OPT.txt
C7H8_0_1_350_269.7269273104_Gas_only_B2P.txt
C7H8_0_1_350_269.7269273104_Gas_OPT.txt
C7H8_0_1_350_270.3037127806_Gas_only_PBE.txt
C7H8_0_1_350_270.3037127806_Gas_OPT.txt
C7H8_0_1_350_270.3037127806_Gas_Polar.txt
C7H8_0_1_393_270.3127313456_Gas_IR.txt
C7H8_0_1_393_270.3127313456_Gas_OPT_L.txt
C7H8_0_1_43_269.1778429904_Gas_TD.txt
C7H8_-1_2_350_270.3037127806_Gas_SP_anion.txt
C7H8_1_2_350_270.3037127806_Gas_SP_cation.txt
C81H68N10O4S4_0_1_1637_13403.2503788885_Gas_OPT.txt
C81H68N4O8_0_1_1735_16249.6265297235_Gas_OPT.txt
C85H68N4O8S2_0_1_1833_18091.6139050155_Gas_OPT.txt
C8H10N4O2_0_1_260_931.6601816385_Gas_OPT_S.txt
C8H10N4O2_0_1_378_932.0911543493_BE1PBE 6-_OPT_MPCM.txt
C8H10N4O2_0_1_378_932.0911543493_Chloroform_NMR_PCM.txt
C8H10N4O2_0_1_378_932.2834814265_Gas_NMR.txt
C8H10N4O2_0_1_378_932.2834814265_Gas_OPT_M.txt
C8H10N4O2_0_1_696_934.2088008202_Gas_IR.txt
C8H10N4O2_0_1_696_934.2088008202_Gas_only.txt
C8H10N4O2_0_1_696_934.2088008202_Gas_OPT_L.txt
C8H12_0_1_440_363.9151144384_Gas_OPT.txt
C8H14_0_1_260_387.9463718069_Gas_freq.txt
C8H14_0_1_260_387.9463718069_Gas_only.txt
C8H14_0_1_260_387.9463718069_Gas_OPT.txt
C8H14_0_1_260_392.1065797458_Gas_freq.txt
C8H14_0_1_260_392.1065797458_Gas_only.txt
C8H14_0_1_260_392.1065797458_Gas_OPT.txt
C8H14_0_1_398_414.2433000738_Gas_BcoH_D3h_freq.txt
C8H14_0_1_398_414.2433000738_Gas_BcoH_D3h_TD.txt
C8H14_0_1_398_414.2433000738_Gas_BcoH_D3h.txt
C8H14_0_1_398_414.2433000738_Gas_only.txt
C8H14_0_1_398_414.3912128597_Gas_BcoH_D3_freq.txt
C8H14_0_1_398_414.3912128597_Gas_BcoH_D3_TD.txt
C8H14_0_1_398_414.3912128597_Gas_BcoH_D3.txt
C8H14_0_1_398_414.3912128597_Gas_only.txt
C8H14O_0_1_337_467.0724714988_Gas_OPT.txt
C8H16Cu2O10_0_1_312_3174.9559408063_Gas_Cuace_ls_b3lyp.txt
C8H16Cu2O10_0_1_312_3174.9559408063_Gas_Cuace_ls_hse.txt
C8H16Cu2O10_0_1_312_3174.9559408063_Gas_Cuace_ls.txt
C8H16Cu2O10_0_3_312_3174.9559408063_Gas_Cuace_hs_b3lyp.txt
C8H16Cu2O10_0_3_312_3174.9559408063_Gas_Cuace_hs_hse.txt
C8H16Cu2O10_0_3_312_3174.9559408063_Gas_Cuace_hs.txt
C8H16O_0_1_353_438.6270571471_Gas_OPT.txt
C8H16O_0_1_353_463.4898107286_Gas_OPT.txt
C8H5NS2_0_1_183_733.6203440817_Gas_dtp_simple_dzp.txt
C8H5NS2_0_1_288_734.3929901735_Gas_dtp_simple_tzp_TD.txt
C8H5NS2_0_1_288_734.3929901735_Gas_dtp_simple_tzp.txt
C8H5NS2_0_1_288_734.3929901735_Gas_onlyS.txt
C8H5NS2_0_1_343_735.5736341621_Gas_dtp_simple_tzp_TD.txt
C8H5NS2_0_1_343_735.5736341621_Gas_dtp_simple_tzp.txt
C8H5NS2_0_1_343_735.5736341621_Gas_onlyS.txt
C8H5NS2_0_1_68_734.3929901735_Gas_dtp_simple_sto.txt
C8H5NS2_1_2_343_736.1123368230_Gas_cat_dtp_simple_tzp_TD.txt
C8H5NS2_1_2_343_736.1123368230_Gas_cat_dtp_simple_tzp.txt
C8H5NS2_1_2_343_736.1123368230_Gas_onlyS.txt
C8H6S6_0_1_202_600.4589404901_Gas_ttfB_bplan_onlyS.txt
C8H6S6_0_1_202_600.4589404901_Gas_ttfB_bplan_only.txt
C8H6S6_0_1_202_600.4589404901_Gas_ttfB_bplan.txt
C8H6S6_0_1_270_1566.7511584196_Gas_edtttf_dzvp.txt
C8H6S6_0_1_270_1566.7512074863_Gas_edtttf_dzvp_only.txt
C8H6S6_1_2_202_599.1417801531_Gas_ttfcatB_bplan_onlyS.txt
C8H6S6_1_2_202_599.1417801531_Gas_ttfcatB_bplan_only.txt
C8H6S6_1_2_202_599.1417801531_Gas_ttfcatB_bplan.txt
C8H6S6_1_2_270_1565.7652364133_Gas_cat_edtttf_dzvp.txt
C8H6S6_1_2_270_1565.7653211054_Gas_cat_edtttf_dzvp_only.txt
C8H7NiS4_0_2_207_754.8386864012_Gas_cpni1_b3lyplan_freq.txt
C8H7NiS4_0_2_207_754.8386864012_Gas_cpni1_b3lyplanonly.txt
C8H7NiS4_0_2_207_754.8386864013_Gas_cpni1_b3lyplan.txt
C8H7NiS4_0_2_207_755.9549925678_Gas_cpni1_bplanonly.txt
C8H7NiS4_0_2_207_755.9549931940_Gas_cpni1_bplanB.txt
C8H7NiS4_0_2_207_755.9549931940_Gas_cpni1_bplang.txt
C8H7NiS4_0_2_207_755.9549931940_Gas_cpni1_bplan.txt
C8H7NiS4_0_2_207_755.9587356182_Gas_cpni1_bp86tzvonly.txt
C8H7NiS4_0_2_334_1654.8725541250_ent_cpni1_b3lyptzv_neutdS.txt
C8H7NiS4_0_2_334_1654.8726172911_Gas_cpni1_b3lyptzv_neutd.txt
C8H7NiS4_0_2_334_1654.8726172911_Gas_cpni1_b3lyptzv.only.txt
C8H7NiS4_0_2_334_1654.8726172911_Gas_cpni1_b3lyptzvonly.txt
C8H7NiS4_0_2_334_1654.8726172911_Gas_cpni1_b3lyptzv.txt
C8H7NiS4_0_2_334_1657.8571451806_Gas_cpni1_bp86tzvC.txt
C8H7NiS4_0_2_334_1657.8571451806_Gas_cpni1_bp86tzv_neutd.txt
C8H7NiS4_0_2_334_1657.8571451806_Gas_cpni1_bp86tzvN.txt
C8H7NiS4_0_2_334_1657.8571451806_Gas_cpni1_bp86tzv.only.txt
C8H7NiS4_0_2_334_1657.8571451806_Gas_cpni1_bp86tzvonly.txt
C8H7NiS4_0_2_334_1657.8572756633_ent_cpni1_bp86tzv_neutdS.txt
C8H7NiS4_1_1_334_1665.5367562853_Gas_cpni1_b3lyptzv_cattd.txt
C8H7NiS4_1_1_334_1665.5367562853_Gas_cpni1_b3lyptzv_cat.txt
C8H7NiS4_1_1_334_1667.4763468514_Gas_cpni1_bp86tzv_cattd.txt
C8H7NiS4_1_1_334_1667.4763468514_Gas_cpni1_bp86tzv_cat.txt
C8H7NiS4_-1_1_387_1629.9636299094_Gas_cpni1_b3lyptzv_antd.txt
C8H7NiS4_-1_1_387_1629.9636299094_Gas_cpni1_b3lyptzv_an.txt
C8H7NiS4_-1_1_387_1639.7470183606_Gas_cpni1_bp86tzv_antd.txt
C8H7NiS4_-1_1_387_1639.7470183606_Gas_cpni1_bp86tzv_an.txt
C8H8O_0_1_418_403.1635258127_Gas_OPT.txt
C8H8O2_0_1_314_480.7871062170_Gas_OPT.txt
C92H86Fe2P4S12_2_1_2002_33090.4934180832_Gas_dimoutH2_dzvp.txt
C92H88Fe2P4S12_2_1_2006_33204.4212178056_Gas_dim_fe_edtttf_dzvp_onlyS.txt
C92H88Fe2P4S12_2_1_2006_33204.4212178056_Gas_dim_fe_edtttf_dzvp_only.txt
C92H88Fe2P4S12_2_1_2006_33204.4212251152_Gas_dim_fe_edtttf_dzvp_all.txt
C92H88Fe2P4S12_2_3_2006_33204.4210221411_Gas_dim_fe_edtttfT_dzvp.txt
C9H12LiO3P_0_1_450_958.0979289851_TetraHydroFuran_OPT.txt
C9H12N2O2S_0_1_628_1045.7497098044_Gas_OPT.txt
C9H12N2O2S_0_1_628_1046.8188659425_Gas_OPT.txt
C9H2F5N_0_1_534_978.9761418669_Gas_OPT.txt
C9H2F5N_0_1_534_979.7961200429_Gas_OPT.txt
C9H3Cl2N3S4_0_1_291_1954.9495704794_Gas_SVP.txt
C9H3Cl2N3S4_0_1_795_1965.0202055515_Gas_OPT.txt
C9H3Cl2N3S4_0_1_795_1965.0202055516_Gas_freq.txt
C9H3Cl2N3S4_0_1_795_1965.0202055516_Gas_onlyS.txt
C9H3Cl2N3S4_0_1_795_1965.0202055516_Gas_only.txt
C9H3Cl2N3S4_0_1_795_1965.0202055516_Gas_TD_S.txt
C9H3Cl2N3S4_0_1_795_1966.5807907846_Gas_freq.txt
C9H3Cl2N3S4_0_1_795_1966.5807907846_Gas_onlyS.txt
C9H3Cl2N3S4_0_1_795_1966.5807907846_Gas_only.txt
C9H3Cl2N3S4_0_1_795_1966.5807907846_Gas_OPT.txt
C9H3Cl2N3S4_1_2_795_1975.2191219262_Gas_freq.txt
C9H3Cl2N3S4_1_2_795_1975.2191219262_Gas_onlyS.txt
C9H3Cl2N3S4_1_2_795_1975.2191219262_Gas_only.txt
C9H3Cl2N3S4_1_2_795_1975.2191219262_Gas_OPT.txt
C9H3Cl2N3S4_1_2_795_1975.2191219262_Gas_TD_S.txt
C9H3Cl2N3S4_1_2_795_1975.2191219262_Gas_TD.txt
C9H3Cl2N3S4_2_1_795_1982.1982793309_Gas_freq.txt
C9H3Cl2N3S4_2_1_795_1982.1982793309_Gas_onlyS.txt
C9H3Cl2N3S4_2_1_795_1982.1982793309_Gas_OPT.txt
C9H3Cl2N3S4_2_1_795_1982.1982793309_Gas_TD.txt
C9H5N3S4_0_1_265_1466.4517580969_Gas_SVP.txt
C9H5N3S4_0_1_731_1474.4840324730_Gas_freq.txt
C9H5N3S4_0_1_731_1474.4840324730_Gas_onlyS.txt
C9H5N3S4_0_1_731_1474.4840324730_Gas_only.txt
C9H5N3S4_0_1_731_1474.4840324730_Gas_OPT.txt
C9H5N3S4_0_1_731_1475.5822475874_Gas_freq.txt
C9H5N3S4_0_1_731_1475.5822475874_Gas_onlyS.txt
C9H5N3S4_0_1_731_1475.5822475874_Gas_only.txt
C9H5N3S4_0_1_731_1475.5822475874_Gas_OPT.txt
C9H5N3S4_1_2_265_1475.5992601384_Gas_SVP.txt
C9H5N3S4_1_2_731_1483.0722048330_Gas_freq.txt
C9H5N3S4_1_2_731_1483.0722048330_Gas_onlyS.txt
C9H5N3S4_1_2_731_1483.0722048330_Gas_only.txt
C9H5N3S4_1_2_731_1483.0722048330_Gas_OPT.txt
C9H5N3S4_1_2_731_1483.0722048330_Gas_TD.txt
C9H6S2_0_1_185_723.9851965188_Gas_cp_simple.txt
C9H6S2_0_1_349_729.7499591788_Gas_cp_simple_tzp_TD.txt
C9H6S2_0_1_349_729.7499591788_Gas_cp_simple_tzp.txt
C9H6S2_0_1_349_729.7499591788_Gas_onlyS.txt
C9H6S2_0_1_69_729.7499591788_Gas_cp_simple_sto.txt
C9H6S2_1_2_349_730.5110372788_Gas_cat_cp_simple_tzp_TD.txt
C9H6S2_1_2_349_730.5110372788_Gas_cat_cp_simple_tzp.txt
C9H6S2_1_2_349_730.5110372788_Gas_onlyS.txt
C9H7NOS4_0_1_1117_1405.7552944897_Gas_TTF_OX_Cs_cam.txt
C9H7NOS4_0_1_607_1398.3196443278_Gas_onlyS.txt
C9H7NOS4_0_1_607_1398.3196443278_Gas_TD.txt
C9H7NOS4_0_1_715_1405.5775186905_Gas_freq.txt
C9H7NOS4_0_1_715_1405.5775186905_Gas_onlyS.txt
C9H7NOS4_0_1_715_1405.5775186905_Gas_TD.txt
C9H7NOS4_0_1_715_1405.5775186905_Gas_TTF_OX_Cs_cam.txt
C9H7NOS4_0_1_715_1407.7964786353_Gas_freq.txt
C9H7NOS4_0_1_715_1407.7964786353_Gas_onlyS.txt
C9H7NOS4_0_1_715_1407.7964786353_Gas_only.txt
C9H7NOS4_0_1_715_1407.7964786353_Gas_TD.txt
C9H7NOS4_0_1_715_1407.7964786354_Gas_TTF_OX_Cs_pbe0.txt
C9H8O_0_1_314_440.0524093202_Gas_OPT.txt
C9H8O3S2_0_1_422_1104.3466961136_Gas_freq.txt
C9H8O3S2_0_1_422_1104.3466961136_Gas_only.txt
C9H8O3S2_0_1_422_1104.3466961136_Gas_OPT.txt
C9H8O3S2_0_1_422_1104.3521997467_Gas_freq.txt
C9H8O3S2_0_1_422_1104.3521997467_Gas_only.txt
C9H8O3S2_0_1_422_1104.3521997467_Gas_OPT.txt
C9H8O3S2_0_1_612_1106.8141735407_Gas_freq.txt
C9H8O3S2_0_1_612_1106.8141735407_Gas_only.txt
C9H8O3S2_0_1_612_1106.8141735407_Gas_OPT.txt
C9H8O3S2_0_1_612_1106.8224956669_Gas_freq.txt
C9H8O3S2_0_1_612_1106.8224956669_Gas_only.txt
C9H8O3S2_0_1_612_1106.8224956669_Gas_OPT.txt
C9H8O3S2_-1_2_422_1104.3466961136_Gas_SP_anion.txt
C9H8O3S2_1_2_422_1104.3466961136_Gas_SP_cat.txt
C9H8O3S2_-1_2_422_1104.3521997467_Gas_SP_anion.txt
C9H8O3S2_1_2_422_1104.3521997467_Gas_SP_cat.txt
C9H8O3S2_-1_2_612_1106.8141735407_Gas_SP_anion.txt
C9H8O3S2_1_2_612_1106.8141735407_Gas_SP_cat.txt
C9H8O3S2_-1_2_612_1106.8224956669_Gas_SP_anion.txt
C9H8O3S2_1_2_612_1106.8224956669_Gas_SP_cat.txt
C9H9NiS4_0_2_225_848.7127235380_Gas_cpni2_b3lyplan_neutd.txt
C9H9NiS4_0_2_225_848.7127235380_Gas_cpni2_b3lyplanonly.txt
C9H9NiS4_0_2_225_848.7127235380_Gas_cpni2_b3lyplan.txt
C9H9NiS4_0_2_225_848.7224555947_Gas_cpni2_b3lyptzvonly.txt
C9H9NiS4_0_2_225_853.5103397607_Gas_cpni2_bp86lan_neutd.txt
C9H9NiS4_0_2_225_853.5103397607_Gas_cpni2_bplanB.txt
C9H9NiS4_0_2_225_853.5103397607_Gas_cpni2_bplanonly.txt
C9H9NiS4_0_2_225_853.5103397607_Gas_cpni2_bplan.txt
C9H9NiS4_0_2_225_853.5103466022_ent_cpni2_bp86lan_neutdS.txt
C9H9NiS4_0_2_360_1802.0029289850_Gas_cpni2_b3lyptzvonly.txt
C9H9NiS4_0_2_360_1802.0126439768_ent_cpni2_b3lyptzv_neutdS2.txt
C9H9NiS4_0_2_360_1802.0126439768_ent_cpni2_b3lyptzv_neutdS.txt
C9H9NiS4_0_2_360_1802.0126439768_Gas_cpni2_b3lyptzv_neutd.txt
C9H9NiS4_0_2_360_1806.9413014624_Gas_cpni2_bp86tzv_neutd.txt
C9H9NiS4_0_2_360_1806.9413014624_Gas_cpni2_bp86tzv.only.txt
C9H9NiS4_0_2_360_1806.9413014624_Gas_cpni2_bp86tzvonly.txt
C9H9NiS4_0_2_360_1806.9413014624_Gas_cpni2_bp86tzv.txt
C9H9NiS4_0_2_360_1806.9413300091_ent_cpni2_bp86tzv_neutdS.txt
C9H9NiS4_1_1_360_1793.8071665561_Gas_cpni2_bp86tzv_cattdFAUX.txt
C9H9NiS4_-1_1_360_1793.8072069475_Gas_cpni2_bp86tzv_cat2.txt
C9H9NiS4_1_1_360_1814.5390626693_Gas_cpni2_b3lyptzv_cattd.txt
C9H9NiS4_1_1_360_1814.5767739886_Gas_cpni2_b3lyptzv2_cat.txt
C9H9NiS4_1_1_360_1814.5767739886_Gas_cpni2_b3lyptzv_cat2.txt
C9H9NiS4_1_1_360_1814.5767795342_ent_cpni2_b3lyptzv_cattdS.txt
C9H9NiS4_1_1_360_1814.6661256812_Gas_cpni2_bp86tzv_cat1.txt
C9H9NiS4_1_1_360_1814.7540275108_Gas_cpni2_bp86tzv_cat3.txt
C9H9NiS4_1_1_360_1814.7540275108_Gas_cpni2_bp86tzv_cat_bis2.txt
C9H9NiS4_1_1_360_1814.7540759500_Gas_cpni2_bp86tzv_cattdbis.txt
C9H9NiS4_-1_1_417_1774.7323967315_ent_cpni2_b3lyptzv_antdS.txt
C9H9NiS4_-1_1_417_1774.7323979759_Gas_cpni2_b3lyptzv_antd.txt
C9H9NiS4_-1_1_417_1774.7323979759_Gas_cpni2_b3lyptzv_an.txt
C9H9NiS4_-1_1_417_1784.0397756739_Gas_cpni2_bp86tzv_antd.txt
C9H9NiS4_-1_1_417_1784.0397816857_Gas_cpni2_bp86tzv_an.txt
CH2Cl2_0_1_192_134.5573602476_Gas_NMR.txt
CH2Cl2_0_1_192_134.5573602476_Gas_OPT.txt
CH2Cl2_0_1_192_134.5574766671_Gas_freq.txt
CH2O_0_1_138_31.4432013776_Gas_freq.txt
CH2O_0_1_138_31.4433251132_Gas_NMR.txt
CH2O_0_1_138_31.4433251132_Gas_OPT.txt
CH2O_0_1_66_31.3109313799_Gas_OPT.txt
CH2O_0_1_66_31.4397339567_Gas_only.txt
CH2O_0_1_66_31.4397339567_Gas_OPT.txt
CH2O2_0_1_184_70.5195168486_Gas_freq.txt
CH2O2_0_1_184_70.5197868156_Gas_OPT.txt
CH2O2_0_1_184_70.5197868157_Gas_NMR.txt
CH3_1_1_84_9.5590576147_Gas_OPT.txt
CH3Br_0_1_136_89.4792390849_Gas_OPT.txt
CH3Cl_0_1_118_51.4989614629_Gas_freq.txt
CH3Cl_0_1_118_51.4989614629_Gas_only_PBE.txt
CH3Cl_0_1_118_51.4989614629_Gas_OPT.txt
CH3Cl_0_1_118_51.4989614629_Gas_Polar.txt
CH3Cl_0_1_165_51.4358315208_Gas_freq.txt
CH3Cl_0_1_165_51.4359490293_Gas_NMR.txt
CH3Cl_0_1_165_51.4359490293_Gas_OPT.txt
CH3Cl_0_1_48_51.0645847274_Gas_freq.txt
CH3Cl_0_1_48_51.0645847274_Gas_only_B2P.txt
CH3Cl_0_1_48_51.0645847274_Gas_OPT.txt
CH3Cl_0_1_48_51.2970074428_Gas_freq.txt
CH3Cl_0_1_48_51.2970074428_Gas_only_PBE.txt
CH3Cl_0_1_48_51.2970074428_Gas_OPT.txt
CH3Cl_0_1_48_51.2970074428_Gas_Polar.txt
CH3Cl_0_1_78_50.8649455152_Gas_OPT.txt
CH3Cl_-1_2_118_51.4989614629_Gas_SP_anion.txt
CH3ClMg_0_1_146_102.3815275366_Gas_freq.txt
CH3ClMg_0_1_146_102.3815275366_Gas_only_B2P.txt
CH3ClMg_0_1_146_102.3815275366_Gas_OPT.txt
CH3ClMg_0_1_146_102.6204482487_Gas_freq.txt
CH3ClMg_0_1_146_102.6204482487_Gas_only_PBE.txt
CH3ClMg_0_1_146_102.6204482487_Gas_OPT.txt
CH3ClMg_0_1_160_102.4314266353_Gas_freq.txt
CH3ClMg_0_1_160_102.4314266353_Gas_only_B2P.txt
CH3ClMg_0_1_160_102.4314266353_Gas_OPT.txt
CH3ClMg_0_1_160_102.6957383899_Gas_freq.txt
CH3ClMg_0_1_160_102.6957383899_Gas_only_PBE.txt
CH3ClMg_0_1_160_102.6957383899_Gas_OPT.txt
CH3ClMg_0_1_160_102.6957383899_Gas_Polar.txt
CH3ClMg_0_1_59_102.0207904221_Gas_freq.txt
CH3ClMg_0_1_59_102.0207904221_Gas_only_B2P.txt
CH3ClMg_0_1_59_102.0207904221_Gas_OPT.txt
CH3ClMg_0_1_59_102.0513330443_Gas_freq.txt
CH3ClMg_0_1_59_102.0513330443_Gas_only_PBE.txt
CH3ClMg_0_1_59_102.0513330443_Gas_OPT.txt
CH3ClMg_0_1_71_101.8833688941_Gas_freq.txt
CH3ClMg_0_1_71_101.8833688941_Gas_only_B2P.txt
CH3ClMg_0_1_71_101.8833688941_Gas_OPT.txt
CH3ClMg_0_1_71_101.9546128080_Gas_freq.txt
CH3ClMg_0_1_71_101.9546128080_Gas_only_PBE.txt
CH3ClMg_0_1_71_101.9546128080_Gas_OPT.txt
CH3ClMg_0_1_71_101.9546128080_Gas_Polar.txt
CH3ClMg_0_1_79_102.1643130241_Gas_freq.txt
CH3ClMg_0_1_79_102.1643130241_Gas_only_B2P.txt
CH3ClMg_0_1_79_102.1643130241_Gas_OPT.txt
CH3ClMg_0_1_79_102.2665091736_Gas_freq.txt
CH3ClMg_0_1_79_102.2665091736_Gas_only_PBE.txt
CH3ClMg_0_1_79_102.2665091736_Gas_OPT.txt
CH3ClMg_0_1_91_102.1393527930_Gas_freq.txt
CH3ClMg_0_1_91_102.1393527930_Gas_only_B2P.txt
CH3ClMg_0_1_91_102.1393527930_Gas_OPT.txt
CH3ClMg_0_1_91_102.2434275002_Gas_freq.txt
CH3ClMg_0_1_91_102.2434275002_Gas_only_PBE.txt
CH3ClMg_0_1_91_102.2434275002_Gas_OPT.txt
CH3ClMg_-1_2_160_102.6957383899_Gas_SP_anion.txt
CH3F_0_1_110_37.4631948504_Gas_freq.txt
CH3F_0_1_110_37.4631948504_Gas_only_PBE.txt
CH3F_0_1_110_37.4631948504_Gas_OPT.txt
CH3F_0_1_110_37.4631948504_Gas_Polar.txt
CH3F_0_1_44_37.0552814877_Gas_freq.txt
CH3F_0_1_44_37.0552814877_Gas_only_B2P.txt
CH3F_0_1_44_37.0552814877_Gas_OPT.txt
CH3F_0_1_44_37.2867368368_Gas_freq.txt
CH3F_0_1_44_37.2867368368_Gas_only_PBE.txt
CH3F_0_1_44_37.2867368368_Gas_OPT.txt
CH3F_0_1_44_37.2867368368_Gas_Polar.txt
CH3F_-1_2_110_37.4631948504_Gas_SP_anion.txt
CH3FMg_0_1_142_78.0041842996_Gas_freq.txt
CH3FMg_0_1_142_78.0041842996_Gas_only_B2P.txt
CH3FMg_0_1_142_78.0041842996_Gas_OPT.txt
CH3FMg_0_1_142_78.1997995211_Gas_freq.txt
CH3FMg_0_1_142_78.1997995211_Gas_only_PBE.txt
CH3FMg_0_1_142_78.1997995211_Gas_OPT.txt
CH3FMg_0_1_152_78.0467422918_Gas_freq.txt
CH3FMg_0_1_152_78.0467422918_Gas_only_B2P.txt
CH3FMg_0_1_152_78.0467422918_Gas_OPT.txt
CH3FMg_0_1_152_78.2335241914_Gas_freq.txt
CH3FMg_0_1_152_78.2335241914_Gas_only_PBE.txt
CH3FMg_0_1_152_78.2335241914_Gas_OPT.txt
CH3FMg_0_1_152_78.2335241914_Gas_Polar.txt
CH3FMg_0_1_55_78.3678906321_Gas_freq.txt
CH3FMg_0_1_55_78.3678906321_Gas_only_B2P.txt
CH3FMg_0_1_55_78.3678906321_Gas_OPT.txt
CH3FMg_0_1_55_78.4961937475_Gas_freq.txt
CH3FMg_0_1_55_78.4961937475_Gas_only_PBE.txt
CH3FMg_0_1_55_78.4961937475_Gas_OPT.txt
CH3FMg_0_1_67_77.6532430782_Gas_freq.txt
CH3FMg_0_1_67_77.6532430782_Gas_only_B2P.txt
CH3FMg_0_1_67_77.6532430782_Gas_OPT.txt
CH3FMg_0_1_67_77.8599558972_Gas_freq.txt
CH3FMg_0_1_67_77.8599558972_Gas_only_PBE.txt
CH3FMg_0_1_67_77.8599558972_Gas_OPT.txt
CH3FMg_0_1_67_77.8599558972_Gas_Polar.txt
CH3FMg_0_1_71_77.8810942444_Gas_freq.txt
CH3FMg_0_1_71_77.8810942444_Gas_only_B2P.txt
CH3FMg_0_1_71_77.8810942444_Gas_OPT.txt
CH3FMg_0_1_71_77.9782105134_Gas_freq.txt
CH3FMg_0_1_71_77.9782105134_Gas_only_PBE.txt
CH3FMg_0_1_71_77.9782105134_Gas_OPT.txt
CH3FMg_0_1_83_77.4886015922_Gas_freq.txt
CH3FMg_0_1_83_77.4886015922_Gas_only_B2P.txt
CH3FMg_0_1_83_77.4886015922_Gas_OPT.txt
CH3FMg_0_1_83_77.6473153797_Gas_freq.txt
CH3FMg_0_1_83_77.6473153797_Gas_only_PBE.txt
CH3FMg_0_1_83_77.6473153797_Gas_OPT.txt
CH3FMg_-1_2_152_78.2335241914_Gas_SP_anion.txt
CH4_0_1_138_13.4474240242_Gas_freq.txt
CH4_0_1_138_13.4475679930_Gas_NMR.txt
CH4_0_1_138_13.4475679930_Gas_OPT.txt
CH4_0_1_35_13.4203745113_Gas_OPT.txt
CH4_0_1_35_13.5639471514_Gas_OPT.txt
CH4_0_1_39_13.4109056501_Gas_methane.txt
CH4_0_1_9_13.3920888960_Gas_methanetd.txt
CH4_0_1_9_13.5262872434_Gas_CH4_plan.txt
CH4_0_1_99_13.4523411602_Gas_IR.txt
CH4_0_1_99_13.4523411602_Gas_OPT.txt
CH4_0_1_99_13.4523411602_Gas_TD.txt
CH4O_0_1_124_40.4722957849_Gas_OPT.txt
CH4O_0_1_138_40.4870305274_Gas_IR.txt
CH4O_0_1_138_40.4870305274_Gas_OPT_L.txt
CH4O_0_1_184_40.4444907220_Gas_freq.txt
CH4O_0_1_184_40.4447457885_Gas_NMR.txt
CH4O_0_1_184_40.4447457885_Gas_OPT.txt
CH4O_0_1_50_40.4378729725_Gas_OPT_S.txt
CH4O_0_1_72_40.3610304868_Chloroform_NMR_PCM.txt
CH4O_0_1_72_40.3610304868_PBE 6-311_OPT_MPCM.txt
CH4O_0_1_72_40.4350165656_Gas_NMR.txt
CH4O_0_1_72_40.4350165656_Gas_OPT_M.txt
CH5N_0_1_134_42.0360657816_Gas_freq.txt
CH5N_0_1_134_42.0360657816_Gas_only_B2P.txt
CH5N_0_1_134_42.0360657816_Gas_OPT.txt
CH5N_0_1_134_42.1151306243_Gas_only_PBE.txt
CH5N_0_1_134_42.1151306243_Gas_OPT.txt
CH5N_0_1_138_42.0705834741_Gas_freq.txt
CH5N_0_1_138_42.0705834741_Gas_OPT.txt
CH5N_0_1_138_42.0705834742_Gas_only_B2P.txt
CH5N_0_1_138_42.1527345226_Gas_freq.txt
CH5N_0_1_138_42.1527345226_Gas_only_PBE.txt
CH5N_0_1_138_42.1527345226_Gas_OPT.txt
CH5N_0_1_138_42.1527345226_Gas_Polar.txt
CH5N_0_1_40_41.9560251870_Gas_freq.txt
CH5N_0_1_40_41.9560251870_Gas_only_B2P.txt
CH5N_0_1_40_41.9560251870_Gas_OPT.txt
CH5N_0_1_40_42.0605109460_Gas_freq.txt
CH5N_0_1_40_42.0605109460_Gas_only_PBE.txt
CH5N_0_1_40_42.0605109460_Gas_OPT.txt
CH5N_0_1_48_41.9175972175_Gas_freq.txt
CH5N_0_1_48_41.9175972175_Gas_only_B2P.txt
CH5N_0_1_48_41.9175972175_Gas_OPT.txt
CH5N_0_1_48_42.0382769289_Gas_freq.txt
CH5N_0_1_48_42.0382769289_Gas_only_PBE.txt
CH5N_0_1_48_42.0382769289_Gas_OPT.txt
CH5N_0_1_48_42.0382769289_Gas_Polar.txt
CH5N_0_1_51_42.0056449483_Gas_freq.txt
CH5N_0_1_51_42.0056449483_Gas_only_B2P.txt
CH5N_0_1_51_42.0056449483_Gas_OPT.txt
CH5N_0_1_51_42.1080570810_Gas_freq.txt
CH5N_0_1_51_42.1080570810_Gas_only_PBE.txt
CH5N_0_1_51_42.1080570810_Gas_OPT.txt
CH5N_0_1_59_41.9975475234_Gas_freq.txt
CH5N_0_1_59_41.9975475234_Gas_only_B2P.txt
CH5N_0_1_59_41.9975475234_Gas_OPT.txt
CH5N_0_1_59_42.1087345988_Gas_freq.txt
CH5N_0_1_59_42.1087345988_Gas_only_PBE.txt
CH5N_0_1_59_42.1087345988_Gas_OPT.txt
CH5N_-1_2_138_42.1527345226_Gas_SP_anion.txt
CHBrClF_0_1_127_323.5359519430_Gas_OPT.txt
CHCl3_0_1_219_264.0659523641_Gas_freq.txt
CHCl3_0_1_219_264.0659607592_Gas_NMR.txt
CHCl3_0_1_219_264.0659607592_Gas_OPT.txt
CHClO_0_1_124_88.6073168566_Gas_freq.txt
CHClO_0_1_124_88.6073168566_Gas_only_PBE.txt
CHClO_0_1_124_88.6073168566_Gas_OPT.txt
CHClO_0_1_124_88.6073168566_Gas_Polar.txt
CHClO_0_1_63_87.7240072455_Gas_freq.txt
CHClO_0_1_63_87.7240072455_Gas_only_B2P.txt
CHClO_0_1_63_87.7240072455_Gas_OPT.txt
CHClO_0_1_63_88.2781289782_Gas_freq.txt
CHClO_0_1_63_88.2781289782_Gas_only_PBE.txt
CHClO_0_1_63_88.2781289782_Gas_OPT.txt
CHClO_0_1_63_88.2781289782_Gas_Polar.txt
CHClO_-1_2_124_88.6073168566_Gas_SP_anion.txt
CHFO_0_1_116_67.6949713207_Gas_freq.txt
CHFO_0_1_116_67.6949713207_Gas_only_PBE.txt
CHFO_0_1_116_67.6949713207_Gas_OPT.txt
CHFO_0_1_116_67.6949713207_Gas_Polar.txt
CHFO_0_1_59_66.7524706733_Gas_freq.txt
CHFO_0_1_59_66.7524706733_Gas_only_B2P.txt
CHFO_0_1_59_66.7524706733_Gas_OPT.txt
CHFO_0_1_59_67.2569814725_Gas_freq.txt
CHFO_0_1_59_67.2569814725_Gas_only_PBE.txt
CHFO_0_1_59_67.2569814725_Gas_OPT.txt
CHFO_0_1_59_67.2569814725_Gas_Polar.txt
CHFO_-1_2_116_67.6949713207_Gas_SP_anion.txt
CHN_0_1_11_23.9075523698_Gas_HCN.txt
CHN_0_1_11_24.1119646404_Gas_CNH.txt
CHN_0_1_40_23.7029491822_Gas_only_B2P.txt
CHN_0_1_40_23.7029491822_Gas_OPT.txt
CHN_0_1_40_23.8589758282_Gas_only_PBE.txt
CHN_0_1_40_23.8589758282_Gas_OPT.txt
CHN_0_1_40_23.8589758282_Gas_Polar.txt
CHN_0_1_82_24.0503537737_Gas_only_PBE.txt
CHN_0_1_82_24.0503537737_Gas_OPT.txt
CHN_0_1_82_24.0503537737_Gas_Polar.txt
CHN_-1_2_82_24.0503537737_Gas_SP_anion.txt
Cl_-1_1_42_0.0000000000_Gas_only.txt
Cl_-1_1_42_0.0000000000_Gas_OPT.txt
Cl2_0_1_18_75.7755639272_Gas_SP.txt
Cl2_0_1_58_75.2235456604_Gas_OPT.txt
Cl2_0_1_84_75.7755476289_Gas_OPT.txt
Cl2_0_1_84_75.7755639272_Gas_SP.txt
Cl2_0_1_84_76.9646514305_Gas_OPT.txt
Cl2_0_1_84_76.9731160849_Gas_only_PBE.txt
Cl2_0_1_84_76.9731160849_Gas_OPT.txt
Cl2_0_1_84_76.9731160849_Gas_Polar.txt
Cl2_-1_2_84_76.9731160849_Gas_SP_anion.txt
Cl2_1_2_84_76.9731160849_Gas_SP_cation.txt
ClH_0_1_10_7.0207849174_Gas_SP.txt
ClH_0_1_37_7.0028074658_Gas_OPT.txt
ClH_0_1_56_7.0404335115_Gas_OPT.txt
ClH_0_1_57_7.0207805318_Gas_OPT.txt
ClH_0_1_57_7.0207849174_Gas_SP.txt
ClH_0_1_57_7.0383138076_Gas_HCl.txt
ClNa_0_1_18_41.6682687314_Gas_SP.txt
ClNa_0_1_84_41.6682687314_Gas_SP.txt
ClNa_0_1_84_41.6682714839_Gas_OPT.txt
CN_-1_1_10_18.9775490980_Gas_SP.txt
CN_-1_1_10_19.1225928177_Gas_CNm.txt
CN_-1_1_68_18.9775402545_Gas_OPT.txt
CN_-1_1_68_18.9775490980_Gas_SP.txt
CN_-1_1_68_18.9832107300_Gas_OPT.txt
CO_0_1_10_22.1739030838_Gas_CO.txt
CO_0_1_10_22.5754181811_Gas_SP.txt
CO_0_1_38_22.3907899330_Gas_only_PBE.txt
CO_0_1_38_22.3907899330_Gas_OPT.txt
CO_0_1_38_22.3907899330_Gas_Polar.txt
CO_0_1_68_22.5753995894_Gas_OPT.txt
CO_0_1_68_22.5754181811_Gas_SP.txt
CO_0_1_68_22.6063702341_Gas_OPT.txt
CO_0_1_68_22.6080265122_Gas_only_PBE.txt
CO_0_1_68_22.6080265122_Gas_OPT.txt
CO_0_1_68_22.6080265122_Gas_Polar.txt
CO_-1_2_68_22.6080265122_Gas_SP_anion.txt
CO2_0_1_102_58.5628373530_Gas_only_PBE.txt
CO2_0_1_102_58.5628373530_Gas_OPT.txt
CO2_0_1_102_58.5628373530_Gas_Polar.txt
CO2_0_1_57_58.1199825238_Gas_only_PBE.txt
CO2_0_1_57_58.1199825238_Gas_OPT.txt
CO2_0_1_57_58.1199825238_Gas_Polar.txt
CO2_-1_2_102_58.5628373530_Gas_SP_anion.txt
CO2_1_2_102_58.5628373530_Gas_SP_cation.txt
F_0_2_25_0.0000000000_Gas_SP_cat.txt
F_-1_1_25_0.0000000000_Gas_only.txt
F_-1_1_25_0.0000000000_Gas_OPT.txt
F_-1_1_34_0.0000000000_Gas_only.txt
F_-1_1_34_0.0000000000_Gas_OPT.txt
F2_0_1_10_30.7086757728_Gas_SP.txt
F2_0_1_50_30.5266814700_Gas_OPT.txt
F2_0_1_68_30.7086757728_Gas_SP.txt
F2_0_1_68_30.7086792053_Gas_OPT.txt
F2_0_1_68_31.1909577792_Gas_OPT.txt
F_-2_2_25_0.0000000000_Gas_SP_anion.txt
FH_0_1_33_5.1584492794_Gas_OPT.txt
FH_0_1_48_5.1880057695_Gas_OPT.txt
FH_0_1_49_5.1627828252_Gas_SP.txt
FH_0_1_49_5.1627861643_Gas_OPT.txt
FH_0_1_49_5.1878348592_Gas_HF.txt
FH_0_1_6_5.1627828252_Gas_SP.txt
fichiers.txt
H_0_2_1_0.0000000000_Gas_H.txt
H_1_1_9_0.0000000000_Gas_onlyCHpG.txt
H_1_1_9_0.0000000000_Gas_onlyS.txt
H_1_1_9_0.0000000000_Gas_only.txt
H_1_1_9_0.0000000000_Gas_OPT.txt
H2_0_1_16_0.7125465625_Gas_OPT.txt
H2_0_1_20_0.7100404353_Gas_OPT.txt
H2_0_1_2_0.7121671277_Gas_SP.txt
H2_0_1_30_0.7102022076_Gas_OPT.txt
H2_0_1_30_0.7121669619_Gas_OPT.txt
H2_0_1_30_0.7121671277_Gas_SP.txt
H2O_0_1_13_7.3443337567_Gas_H2Oexc_only.txt
H2O_0_1_13_9.0535385558_Gas_H2O_only.txt
H2O_0_1_13_9.0535385558_Gas_H2O_opt.txt
H2O_0_1_13_9.0535385558_Gas_H2O_td.txt
H2O_0_1_23_9.1182389775_Gas_only_PBE.txt
H2O_0_1_23_9.1182389775_Gas_OPT.txt
H2O_0_1_23_9.1182389775_Gas_Polar.txt
H2O_0_1_41_9.1429184231_Gas_OPT.txt
H2O_0_1_41_9.1436468246_Gas_OPT.txt
H2O_0_1_62_9.1901394194_Gas_only_PBE.txt
H2O_0_1_62_9.1901394194_Gas_OPT.txt
H2O_0_1_62_9.1901394194_Gas_Polar.txt
H2O_0_1_64_9.1575992129_Gas_OPT.txt
H2O_0_1_64_9.1576032483_Gas_SP.txt
H2O_0_1_64_9.1893365619_Gas_OPT.txt
H2O_0_1_64_9.3177205774_Gas_OPT.txt
H2O_0_1_64_9.3177230278_Gas_SP.txt
H2O_0_1_7_9.1576032483_Gas_SP.txt
H2O_0_1_7_9.3177230278_Gas_SP.txt
H3N_0_1_21_11.9039085666_Gas_freq.txt
H3N_0_1_21_11.9039085666_Gas_only_B2P.txt
H3N_0_1_21_11.9039085666_Gas_OPT.txt
H3N_0_1_21_11.9093888410_Gas_freq.txt
H3N_0_1_21_11.9093888410_Gas_only_PBE.txt
H3N_0_1_21_11.9093888410_Gas_OPT.txt
H3N_0_1_25_11.9008892324_Gas_freq.txt
H3N_0_1_25_11.9008892324_Gas_only_B2P.txt
H3N_0_1_25_11.9008892324_Gas_OPT.txt
H3N_0_1_25_11.9106246548_Gas_freq.txt
H3N_0_1_25_11.9106246548_Gas_only_PBE.txt
H3N_0_1_25_11.9106246548_Gas_OPT.txt
H3N_0_1_25_11.9106246548_Gas_Polar.txt
H3N_0_1_27_11.9504361879_Gas_freq.txt
H3N_0_1_27_11.9504361879_Gas_only_PBE.txt
H3N_0_1_27_11.9504361879_Gas_OPT.txt
H3N_0_1_27_11.9567232201_Gas_freq.txt
H3N_0_1_27_11.9567232201_Gas_only_B2P.txt
H3N_0_1_27_11.9567232201_Gas_OPT.txt
H3N_0_1_31_11.9487135014_Gas_freq.txt
H3N_0_1_31_11.9487135014_Gas_only_PBE.txt
H3N_0_1_31_11.9487135014_Gas_OPT.txt
H3N_0_1_31_11.9523938261_Gas_freq.txt
H3N_0_1_31_11.9523938261_Gas_only_B2P.txt
H3N_0_1_31_11.9523938261_Gas_OPT.txt
H3N_0_1_49_11.9145024698_Gas_OPT.txt
H3N_0_1_74_11.9526701813_Gas_freq.txt
H3N_0_1_74_11.9526701813_Gas_only_PBE.txt
H3N_0_1_74_11.9526701813_Gas_OPT.txt
H3N_0_1_74_11.9602149502_Gas_freq.txt
H3N_0_1_74_11.9602149502_Gas_only_B2P.txt
H3N_0_1_74_11.9602149502_Gas_OPT.txt
H3N_0_1_76_11.9554558024_Gas_freq.txt
H3N_0_1_76_11.9554558024_Gas_only_PBE.txt
H3N_0_1_76_11.9554558024_Gas_OPT.txt
H3N_0_1_76_11.9554558024_Gas_Polar.txt
H3N_0_1_76_11.9616333248_Gas_freq.txt
H3N_0_1_76_11.9616333248_Gas_only_B2P.txt
H3N_0_1_76_11.9616333248_Gas_OPT.txt
H3N_0_1_79_11.9610507865_Gas_OPT.txt
H3N_-1_2_76_11.9554558024_Gas_SP_anion.txt
H3N_1_2_76_11.9554558024_Gas_SP_cation.txt
H3O_1_1_25_13.8687736649_Gas_freq.txt
H3O_1_1_25_13.8687736649_Gas_only_PBE.txt
H3O_1_1_25_13.8687736649_Gas_OPT.txt
H3O_1_1_25_13.8687736649_Gas_Polar.txt
H3O_1_1_76_13.9878055040_Gas_freq.txt
H3O_1_1_76_13.9878055040_Gas_only_PBE.txt
H3O_1_1_76_13.9878055040_Gas_OPT.txt
H3O_1_1_76_13.9878055040_Gas_Polar.txt
H4N2_0_1_38_41.4890965400_Gas_N2H4.txt
H4N2_0_1_38_41.4890965400_Gas_only.txt
HLi_0_1_49_0.9987214266_Gas_SP.txt
HLi_0_1_49_0.9987214387_Gas_OPT.txt
HLi_0_1_6_0.9987214266_Gas_SP.txt
HO_-1_1_21_4.3617895437_Gas_only_PBE.txt
HO_-1_1_21_4.3617895437_Gas_OPT.txt
HO_-1_1_21_4.3617895437_Gas_Polar.txt
HO_-1_1_33_4.3835354214_Gas_OPT.txt
HO_-1_1_48_4.4053056340_Gas_only_PBE.txt
HO_-1_1_48_4.4053056340_Gas_OPT.txt
HO_-1_1_48_4.4053056340_Gas_Polar.txt
HO_-1_1_49_4.3893811601_Gas_SP.txt
HO_-1_1_49_4.3893820531_Gas_OPT.txt
HO_-1_1_49_4.4035220699_Gas_HOm.txt
HO_-1_1_49_4.4035220699_Gas_OPT.txt
HO_-1_1_6_4.3893811601_Gas_SP.txt
HS_-1_1_57_6.2904814613_Gas_HSm.txt
HS_-1_1_57_6.2904814613_Gas_OPT.txt
Li_1_1_25_0.0000000000_Gas_OPT.txt
Li_1_1_25_0.0000000000_TetraHydroFuran_OPT.txt
Li_1_1_34_0.0000000000_Gas_OPT.txt
Li_1_1_34_0.0000000000_TetraHydroFuran_OPT.txt
N_0_4_5_0.0000000000_Gas_N.txt
N2_0_1_10_22.0821602321_Gas_only.txt
N2_0_1_10_23.7675928358_Gas_SP.txt
N2_0_1_50_23.5749494283_Gas_OPT.txt
N2_0_1_68_23.7675878986_Gas_OPT.txt
N2_0_1_68_23.7675928358_Gas_SP.txt
N2_0_1_68_23.7973905777_Gas_OPT.txt
Ne_0_1_25_0.0000000000_Gas_onlyCHpG.txt
Ne_0_1_25_0.0000000000_Gas_onlyMK.txt
Ne_0_1_25_0.0000000000_Gas_only.txt
Ne_0_1_25_0.0000000000_Gas_OPT.txt
Ne_-1_2_25_0.0000000000_Gas_SP_anion.txt
Ne_1_2_25_0.0000000000_Gas_SP_cat.txt
NO_0_2_68_25.8700398440_Gas_SP.txt
NO_0_2_68_25.8700595898_Gas_OPT.txt
O_0_3_5_0.0000000000_Gas_O.txt
O2_0_3_10_26.6578252552_Gas_only.txt
O2_0_3_10_28.1139833426_Gas_SP.txt
O2_0_3_50_28.0360609106_Gas_OPT.txt
O2_0_3_68_28.1139833426_Gas_SP.txt
O2_0_3_68_28.1140028181_Gas_OPT.txt
O2_0_3_68_28.4208185026_Gas_OPT.txt
O3_0_1_102_70.6585018847_Gas_only_PBE.txt
O3_0_1_102_70.6585018847_Gas_OPT.txt
O3_0_1_102_70.6585018847_Gas_Polar.txt
O3_-1_2_102_70.6585018847_Gas_SP_anion.txt
O3_1_2_102_70.6585018847_Gas_SP_cation.txt
O3S_0_1_144_183.9185336962_Gas_freq.txt
O3S_0_1_144_183.9185336962_Gas_only_PBE.txt
O3S_0_1_144_183.9185336962_Gas_OPT.txt
O3S_0_1_144_183.9185336962_Gas_Polar.txt
O3S_-1_2_144_183.9185336962_Gas_SP_anion.txt
O3S_1_2_144_183.9185336962_Gas_SP_cation.txt
P2_0_1_18_62.9507231861_Gas_SP.txt
P2_0_1_84_62.9507100515_Gas_OPT.txt
P2_0_1_84_62.9507231861_Gas_SP.txt
Rh_3_5_27_0.0000000000_Gas_Rh3p.txt
tmpscan_stg1.log