Density functional: TPSS0
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 | -0.59 | -0.60 | -0.58 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | 2.12 | 2.08 | 2.14 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 6.14 | 6.09 | 6.18 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.17 | -2.82 | -2.84 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -1.14 | -0.61 | -0.57 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -1.92 | -1.65 | -1.69 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -2.62 | -2.69 | -2.58 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -1.73 | -1.01 | -0.98 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | 4.49 | 4.21 | 4.86 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -0.53 | -0.49 | -0.42 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -3.83 | -2.72 | -2.28 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -0.91 | -0.31 | -0.20 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.50 | -0.22 | -0.22 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -0.59 | 0.22 | 0.30 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -0.78 | 0.41 | 0.79 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.72 | -0.29 | -0.28 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -2.49 | -0.69 | -0.98 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.63 | -0.78 | -0.10 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.09 | -0.57 | -0.53 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.28 | -1.11 | -0.38 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -1.93 | -0.62 | 0.34 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -1.48 | -0.35 | -0.13 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.82 | -0.79 | -0.21 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -2.12 | 0.61 | 2.50 |
| MD | -0.88 | -0.20 | 0.09 | |||||
| MAD | 1.94 | 1.33 | 1.34 | |||||
| RMSD | 2.36 | 1.95 | 2.04 | |||||