Density functional: BP86
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 | -1.98 | -2.00 | -1.98 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | -2.78 | -2.86 | -2.77 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | -5.92 | -6.01 | -5.88 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.50 | -2.98 | -3.17 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -4.13 | -3.26 | -3.46 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.25 | -1.88 | -2.03 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | 2.59 | 2.49 | 2.63 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -4.05 | -2.85 | -3.21 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -1.21 | -1.65 | -0.82 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -2.54 | -2.52 | -2.42 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -8.00 | -6.57 | -5.89 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.44 | -0.60 | -0.50 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.60 | -0.20 | -0.22 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -2.72 | -1.64 | -1.56 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -4.22 | -2.69 | -2.13 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.85 | -0.25 | -0.26 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -3.50 | -0.88 | -1.50 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -0.96 | 0.28 | 0.98 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.26 | -0.51 | -0.54 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.55 | -0.76 | -0.14 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -3.43 | -1.42 | -0.54 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -3.45 | -1.75 | -1.70 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.31 | 0.17 | 0.74 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -3.60 | 0.42 | 2.37 |
| MD | -2.65 | -1.66 | -1.42 | |||||
| MAD | 2.87 | 1.94 | 1.98 | |||||
| RMSD | 3.32 | 2.54 | 2.51 | |||||