Density functional: HSE06
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 | -1.79 | -1.79 | -1.79 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | -0.16 | -0.19 | -0.15 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 3.85 | 3.81 | 3.86 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -2.82 | -2.80 | -2.73 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -0.25 | 0.04 | -0.01 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -1.97 | -2.00 | -1.91 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -2.95 | -2.97 | -2.94 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -2.22 | -1.90 | -1.95 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | 0.18 | 0.03 | 0.27 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -1.62 | -1.64 | -1.57 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -5.25 | -4.45 | -4.10 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -0.94 | -0.60 | -0.47 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.35 | -0.19 | -0.15 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -0.78 | -0.42 | -0.19 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -1.25 | -0.61 | -0.12 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.54 | -0.34 | -0.23 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -2.27 | -1.31 | -1.24 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -0.86 | -0.50 | 0.03 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -0.86 | -0.66 | -0.50 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -1.67 | -1.03 | -0.55 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -0.92 | -0.15 | 0.42 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -1.06 | -0.46 | -0.22 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.25 | -0.76 | -0.28 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -0.76 | 0.89 | 2.16 |
| MD | -1.19 | -0.83 | -0.60 | |||||
| MAD | 1.52 | 1.23 | 1.16 | |||||
| RMSD | 1.95 | 1.72 | 1.69 | |||||