Density functional: O3LYP
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 | -2.44 | -2.46 | -2.44 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | -2.16 | -2.21 | -2.15 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | -0.28 | -0.34 | -0.25 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.55 | -3.00 | -3.27 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -1.03 | -0.37 | -0.44 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.46 | -2.03 | -2.27 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -2.09 | -2.19 | -1.98 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -3.20 | -2.22 | -2.47 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -5.94 | -6.30 | -5.15 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -2.64 | -2.59 | -2.58 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -7.41 | -6.41 | -5.63 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.14 | -0.46 | -0.22 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.36 | -0.02 | 0.01 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -1.64 | -0.68 | -0.57 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -2.75 | -1.45 | -0.85 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.71 | -0.14 | -0.15 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -2.99 | -0.73 | -1.21 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -0.75 | 0.39 | 1.12 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.22 | -0.51 | -0.52 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -1.23 | 0.26 | 1.03 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -0.44 | 1.19 | 2.25 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -1.50 | -0.07 | 0.12 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.09 | 0.22 | 0.85 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -0.66 | 2.62 | 4.95 |
| MD | -2.07 | -1.23 | -0.91 | |||||
| MAD | 2.07 | 1.62 | 1.77 | |||||
| RMSD | 2.67 | 2.36 | 2.39 | |||||