Density functional: TPSS
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 | -0.55 | -0.57 | -0.55 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | -0.05 | -0.10 | -0.04 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | -3.38 | -3.45 | -3.36 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.51 | -3.20 | -3.21 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -4.95 | -4.36 | -4.39 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.00 | -1.77 | -1.78 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | 2.79 | 2.72 | 2.82 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -3.25 | -2.46 | -2.53 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -4.45 | -4.74 | -4.17 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -1.47 | -1.46 | -1.36 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -6.77 | -5.58 | -5.12 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.41 | -0.78 | -0.69 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.71 | -0.42 | -0.42 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -2.30 | -1.50 | -1.39 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -3.43 | -2.24 | -1.80 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -1.04 | -0.62 | -0.59 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -3.70 | -1.83 | -2.13 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.55 | -0.70 | -0.03 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.50 | -0.98 | -0.94 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.95 | -1.70 | -1.04 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -3.88 | -2.46 | -1.60 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -3.73 | -2.53 | -2.35 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.79 | -0.74 | -0.18 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -4.16 | -1.23 | 0.51 |
| MD | -2.49 | -1.78 | -1.51 | |||||
| MAD | 2.72 | 2.01 | 1.79 | |||||
| RMSD | 3.13 | 2.45 | 2.28 | |||||