Density functional: TPSSh
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 | -0.57 | -0.59 | -0.57 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | 0.82 | 0.77 | 0.83 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 0.40 | 0.34 | 0.42 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.37 | -3.04 | -3.12 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -3.43 | -2.87 | -2.92 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -1.97 | -1.72 | -1.79 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | 0.48 | 0.41 | 0.51 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -2.65 | -1.91 | -2.01 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -0.86 | -1.15 | -0.63 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -1.08 | -1.05 | -0.98 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -5.56 | -4.40 | -3.94 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.20 | -0.58 | -0.51 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.64 | -0.35 | -0.35 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -1.60 | -0.78 | -0.73 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -2.34 | -1.14 | -0.75 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.91 | -0.48 | -0.47 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -3.21 | -1.38 | -1.69 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.60 | -0.75 | -0.17 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.35 | -0.83 | -0.81 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.70 | -1.51 | -0.91 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -3.11 | -1.78 | -0.96 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -2.84 | -1.69 | -1.53 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.83 | -0.80 | -0.31 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -3.35 | -0.55 | 1.11 |
| MD | -1.85 | -1.16 | -0.93 | |||||
| MAD | 2.00 | 1.29 | 1.17 | |||||
| RMSD | 2.36 | 1.61 | 1.51 | |||||