Density functional: B97-1
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 | -1.39 | -1.41 | -1.39 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | 0.48 | 0.43 | 0.48 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 2.14 | 2.09 | 2.17 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.02 | -2.48 | -2.79 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -1.73 | -1.11 | -1.29 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -1.84 | -1.41 | -1.68 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -0.40 | -0.50 | -0.30 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -1.76 | -0.81 | -1.20 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | 0.59 | 0.27 | 1.17 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -0.91 | -0.87 | -0.86 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -4.27 | -3.62 | -3.01 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.14 | -0.61 | -0.48 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.57 | -0.31 | -0.30 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -1.37 | -0.62 | -0.58 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -2.12 | -1.18 | -0.74 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.73 | -0.29 | -0.33 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -2.45 | -0.68 | -1.16 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.16 | -0.23 | 0.22 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -0.65 | -0.05 | -0.14 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.66 | -1.42 | -1.00 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -2.97 | -1.63 | -1.00 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -1.69 | -0.50 | -0.52 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.65 | -0.58 | -0.23 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -2.86 | -0.30 | 1.25 |
| MD | -1.42 | -0.74 | -0.57 | |||||
| MAD | 1.69 | 0.97 | 1.01 | |||||
| RMSD | 1.95 | 1.27 | 1.27 | |||||