| ID | Formula | Picture | Source | Geometry | SG | Q | HOMO | LUMO | crystal |
|---|
| acetaldehyde | C2H4O |  | molec_B3LYPp2p | molec_B3LYPp2p | m | 0 | -6.95 | -0.59 | |
| acetamide | C2H5NO |  | molec-a_B3LYPp2p | molec_B3LYPp2p | m | 0 | -6.62 | 0.97 | |
| acetamide8ringMe | C24H40N8O8 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | -8 | 0 | -8.48 | 1.48 | |
| acetonitrile | C2H3N |  | molec_B3LYPp2p | molec_B3LYPp2p | 3m | 0 | -8.88 | 1.00 | |
| acetylene | C2H2 |  | molec_B3LYPp2p | molec_B3LYPp2p | mmm | 0 | -7.67 | 1.43 | |
| acridine | C13H9N |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -6.97 | -0.81 | |
| adamantane | C10H16 |  | molec_B3LYPp2p | molec_B3LYPp2p | -43m | 0 | -7.44 | 1.89 | |
| adamantaneSi | H16Si10 |  | molec_B3LYPp2p | molec_B3LYPp2p | -43m | 0 | -7.50 | -0.62 | |
| alanine | C3H7NO2 |  | molec_B3LYPp2p | molec_B3LYPp2p | | 0 | -6.73 | 0.15 | |
| ammonia | H3N |  | molec_B3LYPp2p | molec_B3LYPp2p | 3m | 0 | -6.87 | 2.14 | |
| aniline | C6H7N |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | my | 0 | -6.81 | 1.61 | |
| anisole | C7H8O |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -7.29 | 1.46 | |
| annulene18 | C18H18 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | -62m | 0 | -6.10 | -1.02 | |
| annulene18CN | C9H9N9 |  | molec-a_CAM-B3LYPp2p | molec-a_CAM-B3LYPp2p | 1 | 0 | -8.24 | -1.68 | |
| annulene18F6 | C18F6H12 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | -62m | 0 | -6.68 | -1.49 | cryst_PBE-D3paw400 |
| anthracene | C14H10 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mmm | 0 | -6.47 | -0.45 | cryst_PBE-D3paw600 |
| anthracenePh2a | C26H18 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2 | 0 | -6.38 | -0.64 | cryst_PBE-D3paw600 |
| anthracenePh2b | C26H18 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mmm | 0 | -6.32 | -0.43 | cryst_PBE-D3paw600 |
| As4S6 | As4S6 |  | molec_B3LYPa2p | molec_B3LYPa2p | -43m | 0 | -7.25 | -2.88 | |
| azulene | C10H8 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -6.42 | -0.67 | |
| bcarotine | C40H56 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | -1 | 0 | -5.66 | -1.00 | |
| BDT2Ni | C12H8NiS4 |  | molec_CAM-B3LYPa3p | molec_CAM-B3LYPa3p | mmm | 0 | -7.21 | -3.65 | |
| benzene | C6H6 |  | molec_B3LYPp2p | molec_B3LYPp2p | 6/mmm | 0 | -6.70 | 0.10 | cryst_PBE-D3paw600 |
| benzeneCl | C6ClH5 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2x | 0 | -8.15 | 1.03 | |
| benzeneF | C6FH5 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2x | 0 | -8.08 | 1.13 | |
| benzeneF2 | C6F2H4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -8.16 | 1.00 | |
| benzeneI2 | C6H4I2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mmm | 0 | -7.65 | 0.37 | |
| benzeneN2Be | BeC6H6N2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -6.06 | -0.36 | |
| benzeneN2C2 | C8H6N2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -8.09 | -0.63 | |
| benzeneN2C2Ph2 | C20H14N2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -7.96 | -0.55 | |
| benzeneN2Mg | C6H6MgN2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -5.15 | -1.91 | |
| benzeneN2O | C6H4N2O |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -8.28 | -1.11 | |
| benzeneN2ON2C2 | C8H4N4O |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -7.93 | -2.21 | |
| benzeneN2ON2S | C6H2N4OS |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -7.64 | -2.76 | |
| benzeneN2OO2Me2 | C8H8N2O3 |  | molec-a_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -7.75 | -0.53 | |
| benzeneN2S | C6H4N2S |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -8.02 | -1.09 | |
| benzeneN2S2 | C6H2N4S2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mmm | 0 | -7.42 | -2.48 | |
| benzeneN2SF2 | C6F2H2N2S |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -8.37 | -1.35 | |
| benzeneN2SiH2 | C6H8N2Si |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -6.25 | 1.47 | |
| benzeneN2SN2C2 | C8H4N4S |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -7.68 | -2.03 | |
| benzeneN3H | C6H5N3 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -7.66 | -0.05 | |
| benzeneO2 | C6H4O2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mmm | 0 | -9.05 | -2.18 | |
| benzeneO2H2 | C6H6O2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -6.82 | 1.27 | |
| benzeneSO3H | C6H6O3S |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | | 0 | -9.02 | 0.05 | |
| benzodithiophene | C10H6S2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -6.77 | 0.14 | |
| benzodithiopheneO2 | C10H4O2S2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -8.40 | -1.99 | |
| benzofuran | C8H6O |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -7.38 | 0.87 | |
| benzothiophene | C8H6S |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -7.25 | 0.65 | |
| benzothiopheneO2 | C8H4O2S |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -8.65 | -2.09 | |
| BF3 | BF3 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | -62m | 0 | -13.17 | 2.57 | |
| biphenylF | C12F2H8 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2 | 0 | -7.60 | 0.38 | |
| bipyridine | C10H8N2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -7.72 | -0.03 | |
| bithiophene | C8H6S2 |  | molec_B3LYPp2p | molec_B3LYPp2p | 2/m | 0 | -5.48 | -1.25 | cryst_PBE-D3paw600 |
| borazine | B3H6N3 |  | molec_B3LYPp2p | molec_B3LYPp2p | -62m | 0 | -7.49 | 0.68 | |
| boroxine | B3H3O3 |  | molec_B3LYPp2p | molec_B3LYPp2p | -62m | 0 | -9.19 | -0.48 | |
| BTA | C6H10N4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 222 | 0 | -5.56 | 2.14 | |
| BTASi2 | C6H10N4Si2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mmm | 0 | -5.21 | 1.61 | |
| BTAZn2 | C6H6N4Zn2 |  | molec_CAM-B3LYPp2pxa3p | molec_CAM-B3LYPp2pxa3p | mmm | 0 | -4.13 | -2.97 | |
| BTBT | C14H8S2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -6.87 | -0.07 | cryst_PBE-D3paw600 |
| BTBT-Br | Br2C14H6S2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -7.14 | -0.53 | cryst_PBE-D3paw600 |
| BTBT-C10 | C34H48S2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | -1 | 0 | -6.67 | 0.07 | cryst_PBE-D3paw600 |
| BTBT-C12 | C38H56S2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | -1 | 0 | -6.66 | 0.07 | cryst_PBE-D3paw600 |
| BTBT-C12a | C38H56S2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -6.74 | 0.10 | cryst_PBE-D3paw600 |
| BTBT-C12c | C38H56S2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | -1 | 0 | -6.77 | 0.02 | cryst_PBE-D3paw600 |
| BTBT-C12d | C38H56S2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | -1 | 0 | -6.67 | 0.04 | cryst_PBE-D3paw600 |
| BTBT-C8 | C30H40S2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | -1 | 0 | -6.67 | 0.07 | cryst_PBE-D3paw600 |
| BTBT-iPr | C20H20S2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -6.69 | 0.07 | cryst_PBE-D3paw600 |
| BTBT-iPr1 | C17H14S2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -6.77 | -0.02 | cryst_PBE-D3paw600 |
| BTBT-tBu | C22H24S2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -6.69 | 0.08 | cryst_PBE-D3paw600 |
| BTBT-tBu1 | C18H16S2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -6.78 | 0.01 | cryst_PBE-D3paw600 |
| BTBT-TMS | C20H24S2Si2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -6.80 | -0.18 | cryst_PBE-D3paw600 |
| butadiene | C4H6 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -7.73 | 0.83 | |
| C18H6N4S5 | C18H6N4S5 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -6.15 | -0.68 | |
| C35H36 | C35H36 |  | molec_B3LYPp2p | molec_B3LYPp2p | -43m | 0 | -6.32 | 1.56 | |
| C4C4H8 | C8H8 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 4/mmm | 0 | -7.26 | -0.65 | |
| C4H3NOS2 | C4H3NOS2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -8.17 | -1.33 | |
| C4H4 | C4H4 |  | molec_B3LYPp2p | molec_B3LYPp2p | mmm | 0 | -4.99 | -1.29 | |
| C5H5- | C5H5 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | -102m | -1 | -0.35 | 9.68 | |
| C5H6 | C5H6 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -7.30 | 1.18 | |
| C60 | C60 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m-5 | 0 | -7.17 | -2.22 | |
| C70 | C70 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | -102m | 0 | -7.00 | -2.30 | |
| carbazole | C12H9N |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -6.77 | 0.60 | |
| carbazole2 | C18H12N2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -6.18 | 0.16 | |
| CCl4 | CCl4 |  | molec_B3LYPp2p | molec_B3LYPp2p | -43m | 0 | -8.83 | -2.12 | |
| CF4 | CF4 |  | molec_B3LYPp2p | molec_B3LYPp2p | -43m | 0 | -11.66 | 4.87 | |
| chloroform | CCl3H |  | molec_B3LYPp2p | molec_B3LYPp2p | 3m | 0 | -8.60 | -1.35 | |
| chrysene | C18H12 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -6.78 | -0.07 | cryst_PBE-D3paw600 |
| Cl2 | Cl2 |  | molec_B3LYPp2p | molec_B3LYPp2p | mmm | 0 | -8.53 | -3.86 | |
| CO2 | CO2 |  | molec_B3LYPp2p | molec_B3LYPp2p | mmm | 0 | -10.07 | 0.81 | |
| CrCO6 | C6CrO6 |  | molec_B3LYPp2p | molec_B3LYPp2p | m-3m | 0 | -6.92 | -1.55 | |
| cubane | C8H8 |  | molec_B3LYPp2p | molec_B3LYPp2p | m-3m | 0 | -6.99 | 2.16 | cryst_PBE-D3paw600 |
| cyanoacrylate | C4H3NO2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -9.73 | -1.00 | |
| cyanoacrylateEt | C6H7NO2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -9.57 | -0.80 | |
| cyclohexane | C6H12 |  | molec_B3LYPp2p | molec_B3LYPp2p | -3m | 0 | -7.94 | 2.39 | |
| DATT | C30H16S2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -6.04 | -1.15 | cryst_PBE-D3paw600 |
| DCM | CCl2H2 |  | molec_B3LYPp2p | molec_B3LYPp2p | mm2 | 0 | -8.43 | -0.44 | |
| dibenzoindigo | C24H14N2O2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -6.18 | -1.64 | |
| dibenzosilole | C12H10Si |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -7.29 | 0.16 | |
| dicyanoethylene | C4H2N2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2x | 0 | -10.01 | -1.40 | |
| dicyanoethyleneMe | C5H4N2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -9.51 | -1.05 | |
| DMSO | C2H6OS |  | molec_B3LYPp2p | molec_B3LYPp2p | mx | 0 | -6.05 | 1.16 | |
| DNBDT | C26H14S2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -6.52 | -0.70 | cryst_PBE-D3paw600 |
| DNBDT-C10 | C46H54S2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | -1 | 0 | -6.43 | -0.60 | cryst_PBE-D3paw600 |
| DNTT | C22H12S2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -6.40 | -0.69 | cryst_PBE-D3paw600 |
| DNTT-C10 | C42H52S2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | -1 | 0 | -6.27 | -0.57 | cryst_PBE-D3paw600 |
| DPP | C6H4N2O2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -7.08 | -1.03 | |
| DTC | C9H6S2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -6.61 | 0.29 | |
| DTS | C8H6S2Si |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -6.89 | -0.23 | |
| DTS2 | C16H8S4Si |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | -42m | 0 | -6.76 | -0.31 | |
| DTT | C8H4S3 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -7.01 | 0.15 | |
| ethane | C2H6 |  | molec_B3LYPp2p | molec_B3LYPp2p | -3mx | 0 | -9.25 | 2.85 | |
| ethanol | C2H6O |  | molec_B3LYPp2p | molec_B3LYPp2p | m | 0 | -7.12 | 2.08 | |
| ethylamine | C2H7N |  | molec_B3LYPp2p | molec_B3LYPp2p | m | 0 | -6.24 | 2.21 | |
| ethylene | C2H4 |  | molec_B3LYPp2p | molec_B3LYPp2p | mmm | 0 | -7.26 | 0.51 | |
| ethylhexane | C8H18 |  | molec_B3LYPp2p | molec_B3LYPp2p | 1 | 0 | -8.02 | 2.36 | |
| F2 | F2 |  | molec_B3LYPp2p | molec_B3LYPp2p | mmm | 0 | -10.66 | -3.45 | |
| ferrocene | C10FeH10 |  | molec_B3LYPp2p | molec_B3LYPp2p | -5m | 0 | -5.15 | 0.26 | |
| fluorene | C13H10 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -7.09 | 0.54 | |
| fluorene26 | C29H42 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2y | 0 | -7.11 | 0.41 | |
| fluorene8 | C29H42 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -7.07 | 0.48 | cryst_PBE-D3paw400 |
| fluorobezeneN2C2 | C8FH5N2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -8.17 | -0.79 | |
| fluorobezeneN2O | C6FH3N2O |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -8.42 | -1.28 | |
| fluorobezeneN2S | C6FH3N2S |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -8.14 | -1.24 | |
| furan | C4H4O |  | molec_B3LYPp2p | molec_B3LYPp2p | mm2y | 0 | -6.11 | 0.53 | |
| H2CO3 | CH2O3 |  | molec_B3LYPp2p | molec_B3LYPp2p | mm2y | 0 | -8.06 | 0.95 | |
| H2SO4 | H2O4S |  | molec_B3LYPp2p | molec_B3LYPp2p | 2 | 0 | -9.11 | 0.08 | |
| H4SiO4 | H4O4Si |  | molec_B3LYPp2p | molec-a_B3LYPp2p | -4 | 0 | -8.46 | 0.71 | |
| H8Si8O12 | H8O12Si8 |  | molec_B3LYPp2p | molec_B3LYPp2p | m-3m | 0 | -8.48 | 0.38 | |
| HCN | CHN |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2x | 0 | -11.55 | 2.22 | |
| HCOOH | CH2O2 |  | molec_B3LYPp2p | molec_B3LYPp2p | m | 0 | -7.94 | -0.02 | |
| HCOOMe | C2H4O2 |  | molec_B3LYPp2p | molec_B3LYPp2p | m | 0 | -7.72 | 0.15 | |
| hexacene | C26H16 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mmm | 0 | -5.48 | -1.61 | cryst_PBE-D3paw600 |
| HMF | C6H6O3 |  | molec_B3LYPp2p | molec_B3LYPp2p | m | 0 | -6.41 | -1.55 | |
| HMTTF | C12H12S4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mmm | 0 | -5.60 | 0.65 | cryst_PBE-D3paw600 |
| HMTTF-C5 | C22H32S4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | -1 | 0 | -5.56 | 0.69 | |
| HMTTF-tBu | C20H28S4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/my | 0 | -5.56 | 0.69 | cryst_PBE-D3paw600 |
| HMTTF-tBuMe | C22H32S4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | -1 | 0 | -5.55 | 0.70 | cryst_PBE-D3paw600 |
| HNO2 | HNO2 |  | molec-a_CAM-B3LYPp2p | molec-a_CAM-B3LYPp2p | m | 0 | -9.32 | -0.53 | |
| HOF | FHO |  | molec_B3LYPp2p | molec_B3LYPp2p | m | 0 | -8.37 | -1.15 | |
| ICOC | C13H6N2O |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -8.62 | -2.18 | |
| ICOC-Cl1 | C13ClH5N2O |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -8.71 | -2.34 | |
| ICOC-Cl2 | C13Cl2H4N2O |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -8.77 | -2.50 | |
| ICOC-F2 | C13F2H4N2O |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -8.73 | -2.38 | |
| IDT | C16H10S2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -6.33 | 0.03 | |
| IDTT | C20H10S4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -6.19 | -0.35 | |
| imidazole | C3H4N2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -7.66 | 2.42 | |
| indigo | C16H10N2O2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -6.49 | -1.61 | |
| indigoCl2 | C16Cl2H8N2O2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -6.80 | -2.00 | |
| isoindigo | C16H10N2O2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -7.03 | -1.54 | |
| ketone | CH2O |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -9.00 | 0.52 | |
| lumiflavin | C13H14N4O2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | | 0 | -5.83 | 0.63 | |
| methane | CH4 |  | molec_B3LYPp2p | molec_B3LYPp2p | -43m | 0 | -10.59 | 3.21 | |
| methanol | CH4O |  | molec_B3LYPp2p | molec_B3LYPp2p | m | 0 | -7.20 | 2.05 | |
| methenamine | CH3N |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -8.98 | 1.36 | |
| methylacetamide | C3H7NO |  | molec_B3LYPp2p | molec_B3LYPp2p | m | 0 | -6.58 | 1.02 | |
| methylacetamide2 | C5H10N2O2 |  | molec_B3LYPp2p | molec_B3LYPp2p | m | 0 | -6.46 | 0.45 | |
| methylamine | CH5N |  | molec_B3LYPp2p | molec_B3LYPp2p | my | 0 | -6.22 | 2.30 | |
| methylcarbazole | C13H11N |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mx | 0 | -6.63 | 0.61 | |
| MnH2O6++ | |  | molec_UB3LYPp2p | | | 0 | NaN | NaN | |
| MnO4- | MnO4 |  | molec_B3LYPp2p | molec_B3LYPp2p | -43m | -1 | -2.32 | 1.89 | |
| N2 | N2 |  | molec_B3LYPp2p | molec_B3LYPp2p | mmm | 0 | -11.62 | -0.66 | |
| naphthalene | C10H8 |  | molec_B3LYPp2p | molec_B3LYPp2p | mmm | 0 | -5.79 | -0.96 | cryst_PBE-D3paw600 |
| NDI | C14H6N2O4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mmm | 0 | -8.49 | -2.41 | cryst_PBE-D3paw600 |
| NDI-chex | C26H26N2O4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -8.24 | -2.19 | cryst_PBE-D3paw600 |
| NDI-Cl2CF3 | C22Cl2F14H6N2O4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | -1 | 0 | -8.79 | -2.82 | cryst_PBE-D3paw600 |
| NDI-Cl2CF4 | C24Cl2F18H6N2O4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | -1 | 0 | -8.79 | -2.83 | cryst_PBE-D3paw600 |
| NDI-Cl4CF3 | C22Cl4F14H4N2O4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/my | 0 | -8.96 | -2.96 | cryst_PBE-D3paw600 |
| NDI-Cl4CF4 | C24Cl4F18H4N2O4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/my | 0 | -8.96 | -2.97 | cryst_PBE-D3paw600 |
| NDI-hex | C26H30N2O4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/my | 0 | -8.28 | -2.22 | cryst_PBE-D3paw600 |
| NDI-Me | C16H10N2O4 |  | molec_B3LYPp2p | molec_B3LYPp2p | 2/m | 0 | -7.04 | -3.41 | |
| NDIethylamine2 | C18H16N4O4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/my | 0 | -8.10 | -2.33 | |
| NDT | C14H8S2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -6.99 | 0.04 | cryst_PBE-D3paw600 |
| neopentane | C5H12 |  | molec_B3LYPp2p | molec_B3LYPp2p | -43m | 0 | -8.56 | 2.06 | |
| NF5 | F5N |  | molec_B3LYPp2p | molec_B3LYPp2p | -62m | 0 | -10.34 | -3.55 | |
| nitroaniline | C6H6N2O2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | my | 0 | -7.61 | -0.61 | |
| O2 | O2 |  | molec_B3LYPp2p | molec_B3LYPp2p | mmm | 0 | -6.81 | -4.88 | |
| oligothiophene4 | C16H10S4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -6.26 | -0.75 | |
| oligothiophene6 | C24H14S6 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -6.07 | -1.03 | |
| OPD | C6H8N2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2y | 0 | -6.45 | 1.88 | |
| OPD2Co | C12CoH12N4 |  | molec_CAM-B3LYPa3p | molec_CAM-B3LYPa3p | mmm | 0 | -5.58 | -2.62 | |
| OPD2Cu | C12CuH12N4 |  | molec_CAM-B3LYPa3p | molec_CAM-B3LYPa3p | mmm | 0 | -5.19 | -2.72 | |
| OPD2Fe | C12FeH12N4 |  | molec_T_CAM-B3LYPa3p | molec_T_CAM-B3LYPa3p | mmm | 0 | -5.52 | -2.61 | |
| OPD2Ni | C12H12N4Ni |  | molec_CAM-B3LYPa3p | molec_CAM-B3LYPa3p | mmm | 0 | -5.57 | -2.41 | cryst_PBE-D3paw600 |
| OPD2Si | C12H12N4Si |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | -42mx | 0 | -6.48 | 1.86 | |
| OPD2Zn | C12H12N4Zn |  | molec_T_CAM-B3LYPa3p | molec_T_CAM-B3LYPa3p | mmm | 0 | -5.87 | 1.00 | |
| OPDBDTNi | C12H10N2NiS2 |  | molec_CAM-B3LYPa3p | molec_CAM-B3LYPa3p | mm2x | 0 | -6.43 | -2.94 | |
| OPV3 | C22H18 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -6.44 | -0.58 | |
| OPV3-Me | C24H22 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -6.30 | -0.49 | cryst_PBE-D3paw600 |
| OPV5 | C38H30 |  | molec_B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -6.17 | -0.91 | cryst_PBE-D3paw600 |
| oxanthrene | C12H8O2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mmm | 0 | -6.71 | 0.94 | |
| oxazole | C3H3NO |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -8.42 | 1.53 | |
| P4O6 | O6P4 |  | molec_B3LYPp2p | molec_B3LYPp2p | -43m | 0 | -7.99 | -1.66 | |
| PC70BM | C82H14O2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | | 0 | -6.62 | -2.12 | |
| PCBM | C72H14O2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | | 0 | -6.81 | -2.10 | |
| PCl5 | Cl5P |  | molec_B3LYPp2p | molec_B3LYPp2p | -62m | 0 | -8.55 | -4.43 | |
| PDI | C24H10N2O4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mmm | 0 | -7.24 | -2.53 | cryst_PBE-D3paw600 |
| PDI-FCN2 | C34F14H10N4O4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | -1 | 0 | -7.95 | -3.32 | cryst_PBE-D3paw600 |
| PDI-Me | C26H14N2O4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -7.14 | -2.43 | |
| pentacene | C22H14 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mmm | 0 | -5.71 | -1.34 | cryst_PBE-D3paw600 |
| pentaceneN4 | C18H10N4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mmm | 0 | -6.85 | -2.27 | |
| pentaceneN4O2 | C18H8N4O2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mmm | 0 | -8.48 | -1.97 | |
| pentaceneTIPS | C44H54Si2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | -1 | 0 | -5.69 | -1.76 | cryst_PBE-D3paw600 |
| PETN | C5H8N4O12 |  | molec_B3LYPp2p | molec_B3LYPp2p | -4 | 0 | -9.19 | -2.42 | cryst_PBE-D3paw600 |
| phenanthrene | C14H10 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -7.04 | 0.25 | |
| PO4--- | O4P |  | molec_B3LYPp2p | molec_B3LYPp2p | -43m | -3 | 12.20 | 21.13 | |
| porphine | C20H14N4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mmm | 0 | -6.15 | -1.36 | cryst_PBE-D3paw400 |
| porphineMg | C20H12MgN4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 4/mmm | 0 | -6.09 | -1.27 | |
| porphineZn | C20H12N4Zn |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 4/mmm | 0 | -6.09 | -1.24 | |
| propadiene | C3H4 |  | molec_B3LYPp2p | molec_B3LYPp2p | -42mx | 0 | -7.16 | 0.56 | |
| propyne | C3H4 |  | molec_B3LYPp2p | molec_B3LYPp2p | 3mzy | 0 | -7.06 | 1.69 | |
| pyrazine | C4H4N2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mmm | 0 | -8.49 | -0.00 | |
| pyrazineF4 | C4F4N2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mmm | 0 | -8.97 | -0.85 | |
| pyrazole | C3H4N2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -8.19 | 2.10 | |
| pyrene | C16H10 |  | molec_B3LYPp2p | molec_B3LYPp2p | mmm | 0 | -5.33 | -1.48 | |
| pyridazine | C4H4N2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -8.03 | 0.02 | |
| pyridazineN2C2 | C6H4N4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -8.45 | -1.49 | |
| pyridine | C5H5N |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -8.56 | 0.79 | |
| pyridineF | C5FH4N |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -8.54 | 0.47 | |
| pyridineN2O | C5H3N3O |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -8.83 | -1.62 | |
| pyridineN2S | C5H3N3S |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -8.50 | -1.55 | |
| pyrimidine | C4H4N2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2x | 0 | -8.62 | 0.26 | |
| pyrrole | C4H5N |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -7.00 | 2.87 | |
| quinodimethane | C8H8 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mmm | 0 | -6.67 | -0.33 | |
| rubrene | C42H28 |  | molec-a_CAM-B3LYPp2p | molec-a_CAM-B3LYPp2p | 222 | 0 | -5.78 | -1.03 | |
| selenophene | C4H4Se |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -7.82 | 1.04 | |
| SF6 | F6S |  | molec_B3LYPp2p | molec_B3LYPp2p | m-3m | 0 | -11.63 | -2.42 | |
| Si35H36 | H36Si35 |  | molec_B3LYPp2p | molec_B3LYPp2p | -43m | 0 | -6.68 | -1.59 | |
| silole | C4H6Si |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -7.79 | 0.04 | |
| stilbene | C14H12 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -6.83 | -0.11 | cryst_PBE-D3paw600 |
| stilbeneF2 | C14F2H10 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -6.98 | -0.25 | |
| styrene | C8H8 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -7.44 | 0.50 | |
| TacT | C10H6S2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -6.79 | -0.28 | |
| TCNQ | C12H4N4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mmm | 0 | -8.55 | -3.75 | cryst_PBE-D3paw600 |
| TCNQ-F2 | C12F2H2N4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -8.72 | -3.99 | cryst_PBE-D3paw600 |
| TCNQ-F4 | C12F4N4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mmm | 0 | -8.84 | -4.25 | cryst_PBE-D3paw600 |
| tetracene | C18H12 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mmm | 0 | -6.03 | -0.97 | cryst_PBE-D3paw600 |
| THF | C4H8O |  | molec_B3LYPp2p | molec_B3LYPp2p | 2 | 0 | -6.46 | 2.38 | |
| thiadiazole | C2H2N2S |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -9.12 | 0.18 | |
| thiazole | C3H3NS |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -8.40 | 0.67 | |
| thiazolothiazole | C4H2N2S2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -8.16 | -0.16 | |
| thienothiophene | C6H4S2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -7.29 | 0.58 | |
| thiophene | C4H4S |  | molec_B3LYPp2p | molec_B3LYPp2p | mm2y | 0 | -6.33 | -0.21 | |
| thiopheneC2O2NH | C6H3NO2S |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -8.88 | -0.47 | |
| thiopheneC2O2T | C10H4O2S2 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mmm | 0 | -8.56 | -1.00 | |
| thiopheneC6H13 | C10H16S |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -7.56 | 1.23 | |
| thiopheneCl | C4ClH3S |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -8.03 | 0.76 | |
| thiopheneCl2 | C4Cl2H2S |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -8.34 | 0.44 | |
| thiopheneCOMe | C6H6OS |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -8.20 | 0.05 | |
| thiopheneCOOMe | C6H6O2S |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -8.21 | 0.30 | |
| thiopheneCOOMe2 | C8H8O4S |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2y | 0 | -8.43 | 0.20 | |
| thiophenedioxide | C4H4O2S |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -8.86 | -1.06 | |
| thiopheneF | C4FH3S |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -7.95 | 0.94 | |
| thiopheneF2 | C4F2H2S |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -8.28 | 0.77 | |
| thiopheneO2-- | C4H2O2S |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | -2 | 4.59 | 11.73 | |
| thiopheneO2C2H4 | C6H6O2S |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2y | 0 | -7.25 | 1.30 | |
| thiopheneO2H2 | C4H4O2S |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -7.18 | 1.40 | |
| thiopheneO2Li- | C4H2LiO2S |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | -1 | -1.08 | 3.52 | |
| thiopheneO2Li2 | C4H2Li2O2S |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -6.26 | -0.30 | |
| thiopheneO2Li3+ | C4H2Li3O2S |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 1 | -11.10 | -4.09 | |
| thiopheneO2N2 | C2H2N2O2S |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mm2y | 0 | -7.75 | -0.57 | |
| thiopheneoxide | C4H4OS |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mx | 0 | -7.81 | -0.56 | |
| toluene | C7H8 |  | molec_B3LYPp2p | molec_B3LYPp2p | my | 0 | -6.40 | 0.15 | |
| TSF | C6H4Se4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mmm | 0 | -5.81 | -0.05 | cryst_PBE-D3paw600 |
| TSF-Me | C10H12Se4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mmm | 0 | -5.61 | 0.03 | cryst_PBE-D3paw600 |
| TTF | C6H4S4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mmm | 0 | -5.82 | 0.46 | cryst_PBE-D3paw600 |
| TTF-Me | C10H12S4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | mmm | 0 | -5.57 | 0.56 | cryst_PBE-D3paw600 |
| TTNTT | C18H8S4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -6.70 | -0.46 | |
| TTTT | C10H4S4 |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | 2/m | 0 | -6.78 | -0.14 | cryst_PBE-D3paw600 |
| twistane | C10H16 |  | molec_B3LYPp2p | molec_B3LYPp2p | 222 | 0 | -7.14 | 2.04 | |
| vinylamin | C2H5N |  | molec_CAM-B3LYPp2p | molec_CAM-B3LYPp2p | m | 0 | -6.63 | 3.28 | |
| VOacac2 | C10H14O5V |  | molec_B3LYPp2p | molec_B3LYPp2p | mm2 | 1 | -10.78 | -7.78 | |
| VX | C11H26NO2PS |  | molec_B3LYPp2p | molec_B3LYPp2p | | 0 | -5.22 | 0.41 | |
| water | H2O |  | molec_B3LYPp2p | molec_B3LYPp2p | mm2 | 0 | -7.92 | 1.70 | |