Density functional: ωB97X-V
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
| # | Systems | Stoichiometry | Ref. | ωB97X-V | ||
|---|---|---|---|---|---|---|
| 1 | H2O | H2O_TS | -1 | 1 | 31.7 | -1.66 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | 1.10 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 6.70 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -2.26 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | 1.65 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -1.40 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -5.28 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -0.54 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -0.28 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -0.09 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | 0.83 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | 0.15 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | 0.10 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | 0.65 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | 0.72 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | 0.12 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | 0.53 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -0.83 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | 0.25 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -1.09 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -0.65 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | 0.87 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -0.94 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -0.61 |
| MD | -0.08 | |||||
| MAD | 1.22 | |||||
| RMSD | 1.97 | |||||