Density functional: B97-2
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. | without | D3(0) | D3(BJ) | ||
|---|---|---|---|---|---|---|---|---|
| 1 | H2O | H2O_TS | -1 | 1 | 31.7 | -1.35 | -1.38 | -1.35 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | 0.13 | 0.06 | 0.16 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 3.72 | 3.64 | 3.85 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.34 | -2.54 | -2.57 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -1.08 | -0.18 | -0.01 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.28 | -1.64 | -1.72 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -2.29 | -2.42 | -1.85 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -2.89 | -1.49 | -1.45 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -0.97 | -1.45 | 0.46 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -1.62 | -1.57 | -1.58 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -5.73 | -4.71 | -3.83 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.05 | -0.24 | 0.28 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.37 | 0.03 | 0.18 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -1.15 | -0.02 | 0.46 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -2.03 | -0.61 | 0.53 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.60 | 0.08 | 0.13 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -2.45 | 0.31 | -0.25 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.20 | 0.23 | 1.98 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -0.99 | -0.07 | 0.17 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.12 | -0.22 | 1.53 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -1.66 | 0.38 | 2.65 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -1.38 | 0.42 | 1.06 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.66 | -0.01 | 1.43 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -1.86 | 2.17 | 6.91 |
| MD | -1.51 | -0.47 | 0.30 | |||||
| MAD | 1.83 | 1.08 | 1.52 | |||||
| RMSD | 2.18 | 1.64 | 2.18 | |||||