Density functional: revTPSSh
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 | 0.15 | 0.14 | 0.15 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | 2.03 | 1.99 | 2.04 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 1.29 | 1.24 | 1.31 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -2.73 | -2.37 | -2.51 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -3.43 | -2.95 | -2.98 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -1.21 | -0.93 | -1.05 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | 0.97 | 0.90 | 1.01 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -1.96 | -1.28 | -1.39 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | 0.43 | 0.17 | 0.78 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -0.27 | -0.23 | -0.20 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -4.85 | -3.90 | -3.40 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -0.95 | -0.39 | -0.29 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.39 | -0.13 | -0.12 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -1.31 | -0.54 | -0.50 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -2.21 | -1.11 | -0.75 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.70 | -0.27 | -0.28 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -2.93 | -1.21 | -1.54 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.42 | -0.59 | -0.06 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.19 | -0.68 | -0.68 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.36 | -1.25 | -0.69 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -2.31 | -1.08 | -0.30 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -2.17 | -1.11 | -0.95 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.65 | -0.67 | -0.22 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -2.94 | -0.39 | 1.23 |
| MD | -1.34 | -0.69 | -0.48 | |||||
| MAD | 1.74 | 1.06 | 1.02 | |||||
| RMSD | 2.06 | 1.40 | 1.36 | |||||