Density functional: PBEhPBE
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 | -2.16 | -2.18 | -2.16 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | -3.09 | -3.13 | -3.08 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | -5.99 | -6.03 | -5.97 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.08 | -2.65 | -2.93 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -3.62 | -3.12 | -3.26 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.09 | -1.74 | -1.99 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | 2.22 | 2.14 | 2.29 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -3.79 | -3.03 | -3.37 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -9.12 | -9.40 | -8.62 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -2.74 | -2.71 | -2.71 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -8.14 | -7.49 | -6.85 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.35 | -0.86 | -0.72 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.53 | -0.29 | -0.27 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -2.53 | -1.85 | -1.78 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -4.03 | -3.14 | -2.67 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.77 | -0.35 | -0.38 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -3.36 | -1.67 | -2.10 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -0.63 | 0.22 | 0.63 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.17 | -0.62 | -0.68 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -1.95 | -0.83 | -0.43 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -2.41 | -1.20 | -0.60 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -2.94 | -1.86 | -1.82 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -0.94 | 0.05 | 0.38 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -2.40 | 0.06 | 1.47 |
| MD | -2.78 | -2.15 | -1.98 | |||||
| MAD | 2.96 | 2.36 | 2.38 | |||||
| RMSD | 3.63 | 3.29 | 3.17 | |||||