Density functional: B1B95
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 | -1.96 | -1.98 | -1.96 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | -0.60 | -0.66 | -0.60 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 2.38 | 2.32 | 2.41 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.76 | -3.17 | -3.52 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -1.49 | -0.81 | -0.99 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.18 | -1.70 | -2.01 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -2.75 | -2.86 | -2.70 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -2.45 | -1.41 | -1.83 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -0.90 | -1.26 | -0.43 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -1.27 | -1.23 | -1.20 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -5.27 | -4.46 | -3.73 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -0.56 | 0.07 | 0.17 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | 0.14 | 0.45 | 0.43 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -0.02 | 0.86 | 0.86 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -0.94 | 0.19 | 0.63 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.14 | 0.39 | 0.31 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -1.29 | 0.87 | 0.20 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.50 | -0.40 | -0.01 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.30 | -0.59 | -0.74 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.12 | -0.66 | -0.29 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -1.91 | -0.33 | 0.28 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -1.76 | -0.36 | -0.44 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.50 | -0.22 | 0.06 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -2.71 | 0.45 | 1.85 |
| MD | -1.49 | -0.69 | -0.55 | |||||
| MAD | 1.70 | 1.15 | 1.15 | |||||
| RMSD | 2.07 | 1.58 | 1.57 | |||||