Density functional: B3P86
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 | -1.91 | -1.92 | -1.91 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | -0.48 | -0.54 | -0.47 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 1.91 | 1.85 | 1.93 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.29 | -2.95 | -3.08 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -1.15 | -0.55 | -0.69 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.15 | -1.91 | -2.01 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -1.96 | -2.03 | -1.95 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -2.55 | -1.76 | -2.00 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -1.36 | -1.66 | -1.18 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -1.56 | -1.53 | -1.47 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -5.25 | -4.05 | -3.53 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.01 | -0.38 | -0.30 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.48 | -0.18 | -0.18 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -1.23 | -0.40 | -0.33 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -1.83 | -0.60 | -0.15 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.63 | -0.19 | -0.17 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -2.51 | -0.62 | -0.94 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.05 | -0.18 | 0.37 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -0.99 | -0.46 | -0.44 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.09 | -0.84 | -0.31 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -2.08 | -0.67 | 0.07 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -1.83 | -0.62 | -0.51 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.37 | -0.31 | 0.16 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -1.93 | 1.00 | 2.58 |
| MD | -1.62 | -0.90 | -0.69 | |||||
| MAD | 1.77 | 1.13 | 1.11 | |||||
| RMSD | 2.03 | 1.48 | 1.50 | |||||