IDFormulaPictureSourceGeometrySGQHOMOLUMO
acetaldehydeC2H4Omolec_B3LYPp2pmolec_B3LYPp2pm0-6.95-0.59
acetamideC2H5NOmolec-a_B3LYPp2pmolec-a_B3LYPp2pm0-6.650.85
acetamide8ringMeC24H40N8O8molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p-80-8.481.48
acetonitrileC2H3Nmolec_B3LYPp2pmolec_B3LYPp2p3m0-8.881.00
acridineC13H9Nmolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/m0-6.97-0.81
adamantaneC10H16molec_B3LYPp2pmolec_B3LYPp2p-43m0-7.441.89
adamantaneSiH16Si10molec_B3LYPp2pmolec_B3LYPp2p-43m0-7.50-0.62
ammoniaH3Nmolec_B3LYPp2pmolec_B3LYPp2p3m0-6.872.14
ammoniaplanarH3Nmolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p-62m0-7.593.56
anilineC6H7Nmolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmy0-6.811.61
anisoleC7H8Omolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pm0-7.291.46
annulene18C18H18molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p-62m0-6.10-1.02
anthraceneC14H10molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmmm0-6.47-0.45
anthracenePh2aC26H18molec-a_CAM-B3LYPp2pmolec-a_CAM-B3LYPp2p20-6.38-0.64
anthracenePh2bC26H18molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmmm0-6.32-0.43
azuleneC10H8molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm20-6.42-0.67
bcarotineC40H56molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p-10-5.66-1.00
BDOPV-F4C42F4H40N2O6molec-a_CAM-B3LYPp2pmolec-a_CAM-B3LYPp2p-10-7.33-2.64
benzeneC6H6molec_B3LYPp2pmolec_B3LYPp2p6/mmm0-6.700.10
benzeneClC6ClH5molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2x0-8.151.03
benzeneFC6FH5molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2x0-8.081.13
benzeneF2C6F2H4molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y0-8.161.00
benzeneI2C6H4I2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmmm0-7.650.37
benzeneN2C2C8H6N2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y0-8.09-0.63
benzeneN2C2Ph2C20H14N2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y0-7.96-0.55
benzeneN2OC6H4N2Omolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y0-8.28-1.11
benzeneN2ON2C2C8H4N4Omolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y0-7.93-2.21
benzeneN2ON2SC6H2N4OSmolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y0-7.64-2.76
benzeneN2OO2Me2C8H8N2O3molec-a_CAM-B3LYPp2pmolec-a_CAM-B3LYPp2pmm2y0-7.75-0.53
benzeneN2SC6H4N2Smolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y0-8.02-1.09
benzeneN2SF2C6F2H2N2Smolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y0-8.37-1.35
benzeneN2SN2C2C8H4N4Smolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y0-7.68-2.03
benzeneN3HC6H5N3molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y0-7.66-0.05
benzeneO2C6H4O2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmmm0-9.05-2.18
benzeneO2H2C6H6O2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/m0-6.821.27
benzodithiopheneC10H6S2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/m0-6.770.14
benzofuranC8H6Omolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pm0-7.380.87
benzothiopheneC8H6Smolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pm0-7.250.65
benzothiopheneO2C8H4O2Smolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pm0-8.65-2.09
BF3BF3molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p-62m0-13.172.57
biphenylC12H10molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2220-7.420.63
biphenylFC12F2H8molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p20-7.600.38
bithiopheneC8H6S2molec_B3LYPp2pmolec_B3LYPp2p2/m0-5.48-1.25
borazineB3H6N3molec_B3LYPp2pmolec_B3LYPp2p-62m0-7.490.68
boroxineB3H3O3molec_B3LYPp2pmolec_B3LYPp2p-62m0-9.19-0.48
BTBTC14H8S2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/m0-6.87-0.07
BTBT-C10C34H48S2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p-10-6.670.07
BTBT-C12C38H56S2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p-10-6.660.07
BTBT-C12aC38H56S2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/m0-6.740.10
BTBT-C12cC38H56S2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p-10-6.770.02
BTBT-C12dC38H56S2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p-10-6.670.04
BTBT-C8C30H40S2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p-10-6.670.07
BTBT-iPrC20H20S2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/m0-6.690.07
BTBT-iPr1C17H14S2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pm0-6.77-0.02
BTBT-tBuC22H24S2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/m0-6.690.08
BTBT-tBu1C18H16S2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pm0-6.780.01
BTBT-TMSC20H24S2Si2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/m0-6.80-0.18
butadieneC4H6molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/m0-7.730.83
C35H36C35H36molec_B3LYPp2pmolec_B3LYPp2p-43m0-6.321.56
C4H4C4H4molec_B3LYPp2pmolec_B3LYPp2pmmm0-4.99-1.29
C5H5-C5H5molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p-102m-1-0.359.68
C5H6C5H6molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y0-7.301.18
C60C60molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pm-50-7.17-2.22
carbazoleC12H9Nmolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y0-6.770.60
carbazole2C18H12N2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/m0-6.180.16
CCl4CCl4molec_B3LYPp2pmolec_B3LYPp2p-43m0-8.83-2.12
CF4CF4molec_B3LYPp2pmolec_B3LYPp2p-43m0-11.664.87
chloroformCCl3Hmolec_B3LYPp2pmolec_B3LYPp2p3m0-8.60-1.35
CO2CO2molec_B3LYPp2pmolec_B3LYPp2pmmm0-10.070.81
CrCO6C6CrO6molec_B3LYPp2pmolec_B3LYPp2pm-3m0-6.92-1.55
DATTC30H16S2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/m0-6.04-1.15
DCMCCl2H2molec_B3LYPp2pmolec_B3LYPp2pmm20-8.43-0.44
dibenzoindigoC24H14N2O2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/m0-6.18-1.64
dibenzosiloleC12H10Simolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y0-7.290.16
DMSOC2H6OSmolec_B3LYPp2pmolec_B3LYPp2pmx0-6.051.16
DNBDTC26H14S2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/m0-6.52-0.70
DNBDT-C10C46H54S2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p-10-6.43-0.60
DNTTC22H12S2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/m0-6.40-0.69
DNTT-C10C42H52S2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p-10-6.27-0.57
DPPC6H4N2O2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/m0-7.08-1.03
DTCC9H6S2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y0-6.610.29
DTSC8H6S2Simolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y0-6.89-0.23
DTS2C16H8S4Simolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p-42m0-6.76-0.31
DTTC8H4S3molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y0-7.010.15
ethaneC2H6molec_B3LYPp2pmolec_B3LYPp2p-3mx0-9.252.85
ethanolC2H6Omolec_B3LYPp2pmolec_B3LYPp2pm0-7.122.08
ethylamineC2H7Nmolec_B3LYPp2pmolec_B3LYPp2pm0-6.242.21
ethyleneC2H4molec_B3LYPp2pmolec_B3LYPp2pmmm0-7.260.51
ferroceneC10FeH10molec_B3LYPp2pmolec_B3LYPp2p-5m0-5.150.26
fluoreneC13H10molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y0-7.090.54
fluorobezeneN2C2C8FH5N2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pm0-8.17-0.79
fluorobezeneN2OC6FH3N2Omolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pm0-8.42-1.28
fluorobezeneN2SC6FH3N2Smolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pm0-8.14-1.24
furanC4H4Omolec_B3LYPp2pmolec_B3LYPp2pmm2y0-6.110.53
H2CO3CH2O3molec_B3LYPp2pmolec_B3LYPp2pmm2y0-8.060.95
H4SiO4H4O4Simolec_B3LYPp2pmolec-a_B3LYPp2p-40-8.460.71
H8Si8O12H8O12Si8molec_B3LYPp2pmolec_B3LYPp2pm-3m0-8.480.38
HCOOHCH2O2molec_B3LYPp2pmolec_B3LYPp2pm0-7.94-0.02
heptaneC7H16molec_B3LYPp2pmolec_B3LYPp2pmm2y0-8.152.50
hexaceneC26H16molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmmm0-5.48-1.61
HMFC6H6O3molec_B3LYPp2pmolec_B3LYPp2pm0-6.41-1.55
HMTTFC12H12S4molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmmm0-5.600.65
HMTTF-C5C22H32S4molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p-10-5.560.69
HMTTF-tBuC20H28S4molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/my0-5.560.69
HMTTF-tBuMeC22H32S4molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p-10-5.550.70
HOFFHOmolec_B3LYPp2pmolec_B3LYPp2pm0-8.37-1.15
imidazoleC3H4N2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pm0-7.662.42
indigoC16H10N2O2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/m0-6.49-1.61
indigoCl2C16Cl2H8N2O2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/m0-6.80-2.00
isoindigoC16H10N2O2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/m0-7.03-1.54
ketoneCH2Omolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y0-9.000.52
methaneCH4molec_B3LYPp2pmolec_B3LYPp2p-43m0-10.593.21
methanolCH4Omolec_B3LYPp2pmolec_B3LYPp2pm0-7.202.05
methenamineCH3Nmolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pm0-8.981.36
methylacetamideC3H7NOmolec-a_B3LYPp2pmolec-a_B3LYPp2pm0-6.581.02
methylacetamide2C5H10N2O2molec-a_B3LYPp2pmolec-a_B3LYPp2pm0-6.460.45
methylamineCH5Nmolec_B3LYPp2pmolec_B3LYPp2pmy0-6.222.30
methylcarbazoleC13H11Nmolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmx0-6.630.61
MnH2O6++H12MnO6molec_UB3LYPp2pmolec_UB3LYPp2pm-32-14.85-8.18
MnO4-MnO4molec_B3LYPp2pmolec_B3LYPp2p-43m-1-2.321.89
N2N2molec_B3LYPp2pmolec_B3LYPp2pmmm0-11.62-0.66
naphthaleneC10H8molec_B3LYPp2pmolec_B3LYPp2pmmm0-5.79-0.96
NDIC16H10N2O4molec_B3LYPp2pmolec_B3LYPp2p2/m0-7.04-3.41
NDI-Cl2CF3C22Cl2F14H6N2O4molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p-10-8.79-2.82
NDI-Cl2CF4C24Cl2F18H6N2O4molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p-10-8.79-2.83
NDI-Cl4CF3C22Cl4F14H4N2O4molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/my0-8.96-2.96
NDI-Cl4CF4C24Cl4F18H4N2O4molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/my0-8.96-2.97
NDIethylamine2C18H16N4O4molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/my0-8.10-2.33
nitroanilineC6H6N2O2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmy0-7.61-0.61
O2O2molec_B3LYPp2pmolec_B3LYPp2pmmm0-6.81-4.88
oligothiophene4C16H10S4molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/m0-6.26-0.75
oligothiophene6C24H14S6molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/m0-6.07-1.03
OPV3C22H18molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/m0-6.44-0.58
OPV5C38H30molec_B3LYPp2pmolec_B3LYPp2p2/m0-4.94-2.08
oxanthreneC12H8O2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmmm0-6.710.94
oxazoleC3H3NOmolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pm0-8.421.53
PDIC26H14N2O4molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/m0-7.14-2.43
PDI-FCN2C34F14H10N4O4molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p-10-7.95-3.32
pentaceneC22H14molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmmm0-5.71-1.34
pentaceneTIPSC44H54Si2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p-10-5.69-1.76
PO4---O4Pmolec_B3LYPp2pmolec_B3LYPp2p-43m-312.2021.13
pyrazineC4H4N2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmmm0-8.49-0.00
pyrazoleC3H4N2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pm0-8.192.10
pyridazineC4H4N2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y0-8.030.02
pyridazineN2C2C6H4N4molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y0-8.45-1.49
pyridineC5H5Nmolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y0-8.560.79
pyridineFC5FH4Nmolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pm0-8.540.47
pyridineN2OC5H3N3Omolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pm0-8.83-1.62
pyridineN2SC5H3N3Smolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pm0-8.50-1.55
pyrimidineC4H4N2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2x0-8.620.26
pyrroleC4H5Nmolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y0-7.002.87
rubreneC42H28molec-a_CAM-B3LYPp2pmolec-a_CAM-B3LYPp2p2220-5.78-1.03
selenopheneC4H4Semolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y0-7.821.04
SF6F6Smolec_B3LYPp2pmolec_B3LYPp2pm-3m0-11.63-2.42
Si35H36H36Si35molec_B3LYPp2pmolec_B3LYPp2p-43m0-6.68-1.59
siloleC4H6Simolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y0-7.790.04
stilbeneC14H12molec_B3LYPp2pmolec_B3LYPp2p2/m0-5.51-1.36
TacTC10H6S2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/m0-6.79-0.28
TCNQC12H4N4molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmmm0-8.55-3.75
TCNQ-F2C12F2H2N4molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/m0-8.72-3.99
TCNQ-F4C12F4N4molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmmm0-8.84-4.25
tetraceneC18H12molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmmm0-6.03-0.97
THFC4H8Omolec_B3LYPp2pmolec_B3LYPp2p20-6.462.38
thiazolothiazoleC4H2N2S2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/m0-8.16-0.16
thienothiopheneC6H4S2molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/m0-7.290.58
thiopheneC4H4Smolec_B3LYPp2pmolec_B3LYPp2pmm2y0-6.33-0.21
thiopheneC6H13C10H16Smolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pm0-7.561.23
thiophenedioxideC4H4O2Smolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y0-8.86-1.06
thiopheneF2C4F2H2Smolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y0-8.280.77
thiopheneO2--C4H2O2Smolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y-24.5911.73
thiopheneO2C2H4C6H6O2Smolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2y0-7.251.30
thiopheneO2H2C4H4O2Smolec-a_CAM-B3LYPp2pmolec-a_CAM-B3LYPp2pm0-7.181.40
thiopheneO2Li-C4H2LiO2Smolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y-1-1.083.52
thiopheneO2Li2C4H2Li2O2Smolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y0-6.26-0.30
thiopheneO2Li3+C4H2Li3O2Smolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y1-11.10-4.09
thiopheneO2N2C2H2N2O2Smolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmm2y0-7.75-0.57
thiopheneoxideC4H4OSmolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmx0-7.81-0.56
tolueneC7H8molec_B3LYPp2pmolec_B3LYPp2pmy0-6.400.15
TSFC6H4Se4molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmmm0-5.81-0.05
TSF-MeC10H12Se4molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmmm0-5.610.03
TTFC6H4S4molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmmm0-5.820.46
TTF-MeC10H12S4molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pmmm0-5.570.56
TTNTTC18H8S4molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/m0-6.70-0.46
TTTTC10H4S4molec_CAM-B3LYPp2pmolec_CAM-B3LYPp2p2/m0-6.78-0.14
vinylaminC2H5Nmolec_CAM-B3LYPp2pmolec_CAM-B3LYPp2pm0-6.633.28
VOacac2C10H14O5Vmolec_B3LYPp2pmolec_B3LYPp2pmm21-10.78-7.78
VXC11H26NO2PSmolec_B3LYPp2pmolec_B3LYPp2p0-5.220.41
waterH2Omolec_B3LYPp2pmolec_B3LYPp2pmm20-7.921.70