Density functional: RPBE
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 | -0.97 | -1.06 | -0.94 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | -2.31 | -2.30 | -2.19 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | -5.79 | -5.67 | -5.50 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -2.95 | -1.83 | -1.53 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -4.36 | -3.28 | -2.84 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.18 | -1.21 | -1.09 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | 3.61 | 3.48 | 4.10 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -4.27 | -2.43 | -2.21 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -7.84 | -7.49 | -6.39 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -2.41 | -1.98 | -2.15 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -8.30 | -6.33 | -6.04 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.49 | -0.79 | -0.17 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.49 | -0.09 | 0.08 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -2.97 | -1.42 | -1.12 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -5.04 | -2.66 | -2.07 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.83 | -0.14 | -0.12 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -3.67 | -1.27 | -1.67 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.25 | 0.38 | 3.32 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.21 | -0.14 | 0.21 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.61 | -0.62 | 2.51 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -3.61 | -1.32 | 2.54 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -3.07 | -1.04 | 0.10 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.65 | 0.21 | 2.60 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -4.10 | 0.49 | 7.82 |
| MD | -2.91 | -1.61 | -0.53 | |||||
| MAD | 3.21 | 1.99 | 2.47 | |||||
| RMSD | 3.78 | 2.79 | 3.24 | |||||