Density functional: B98
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 | -1.62 | -1.64 | -1.62 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | 0.72 | 0.66 | 0.73 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 2.63 | 2.56 | 2.67 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.40 | -2.78 | -3.09 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -1.69 | -0.97 | -1.11 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.01 | -1.51 | -1.79 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -0.74 | -0.84 | -0.58 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -1.59 | -0.48 | -0.85 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | 0.96 | 0.59 | 1.77 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -0.75 | -0.71 | -0.70 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -3.98 | -3.23 | -2.52 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.13 | -0.52 | -0.31 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.57 | -0.27 | -0.24 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -1.31 | -0.44 | -0.33 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -2.00 | -0.93 | -0.34 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.75 | -0.24 | -0.26 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -2.40 | -0.34 | -0.86 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.29 | -0.21 | 0.44 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -0.70 | -0.00 | -0.05 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.96 | -1.52 | -0.89 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -3.41 | -1.85 | -0.96 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -1.91 | -0.54 | -0.46 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.84 | -0.60 | -0.07 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -3.30 | -0.33 | 1.79 |
| MD | -1.46 | -0.67 | -0.40 | |||||
| MAD | 1.82 | 0.99 | 1.02 | |||||
| RMSD | 2.07 | 1.31 | 1.32 | |||||