Density functional: HSE03
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 | -1.76 | -1.77 | -1.76 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | 0.12 | 0.09 | 0.13 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 4.11 | 4.08 | 4.13 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -2.87 | -2.58 | -2.76 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -0.06 | 0.31 | 0.24 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.03 | -1.80 | -1.95 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -3.12 | -3.18 | -3.07 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -2.15 | -1.62 | -1.80 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | 0.16 | -0.04 | 0.57 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -1.49 | -1.46 | -1.47 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -5.24 | -4.53 | -4.05 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -0.98 | -0.55 | -0.41 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.39 | -0.18 | -0.16 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -0.79 | -0.18 | -0.11 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -1.22 | -0.34 | 0.03 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.58 | -0.22 | -0.22 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -2.33 | -0.92 | -1.19 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -0.85 | -0.16 | 0.27 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -0.81 | -0.39 | -0.38 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -1.64 | -0.75 | -0.29 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -0.88 | 0.11 | 0.74 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -0.96 | -0.10 | 0.05 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.23 | -0.44 | -0.06 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -0.59 | 1.47 | 2.89 |
| MD | -1.15 | -0.63 | -0.44 | |||||
| MAD | 1.52 | 1.14 | 1.20 | |||||
| RMSD | 1.97 | 1.70 | 1.76 | |||||