Density functional: BMK
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 | -2.26 | -2.28 | -2.26 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | 1.02 | 0.96 | 1.02 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 7.51 | 7.44 | 7.53 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.67 | -2.96 | -3.48 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -2.13 | -1.32 | -1.70 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -1.35 | -0.78 | -1.22 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -1.97 | -2.09 | -1.92 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | 0.88 | 2.13 | 1.39 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | 7.58 | 7.16 | 7.98 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | 0.64 | 0.68 | 0.70 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -1.33 | -0.45 | 0.25 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -0.68 | 0.02 | 0.04 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.16 | 0.18 | 0.14 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | 0.05 | 1.04 | 0.92 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -0.63 | 0.60 | 0.97 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.29 | 0.29 | 0.17 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -0.94 | 1.44 | 0.55 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.14 | 0.10 | 0.31 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -0.22 | 0.58 | 0.34 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.59 | -0.94 | -0.82 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -1.50 | 0.27 | 0.62 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -0.60 | 0.97 | 0.70 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.68 | -0.25 | -0.15 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -2.62 | 0.84 | 1.86 |
| MD | -0.34 | 0.57 | 0.58 | |||||
| MAD | 1.81 | 1.49 | 1.54 | |||||
| RMSD | 2.65 | 2.42 | 2.55 | |||||