Density functional: revTPSS
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 | 0.26 | 0.24 | 0.26 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | 1.24 | 1.20 | 1.25 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | -2.41 | -2.46 | -2.39 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -2.78 | -2.38 | -2.51 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -4.94 | -4.42 | -4.43 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -1.16 | -0.85 | -0.96 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | 3.28 | 3.21 | 3.31 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -2.50 | -1.77 | -1.85 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -3.01 | -3.29 | -2.76 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -0.61 | -0.56 | -0.50 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -6.00 | -5.06 | -4.53 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.11 | -0.53 | -0.47 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.45 | -0.18 | -0.19 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -1.98 | -1.17 | -1.17 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -3.27 | -2.14 | -1.82 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.79 | -0.34 | -0.39 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -3.41 | -1.58 | -2.01 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.39 | -0.49 | -0.03 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.33 | -0.78 | -0.83 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.54 | -1.36 | -0.84 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -2.97 | -1.67 | -0.94 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -2.94 | -1.81 | -1.71 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.58 | -0.53 | -0.14 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -3.70 | -1.01 | 0.47 |
| MD | -1.92 | -1.24 | -1.05 | |||||
| MAD | 2.32 | 1.63 | 1.49 | |||||
| RMSD | 2.70 | 2.07 | 1.95 | |||||