Density functional: X3LYP
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 | -2.06 | -2.07 | -2.06 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | 0.77 | 0.70 | 0.78 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 1.72 | 1.64 | 1.76 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.43 | -2.98 | -3.11 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -0.98 | -0.28 | -0.37 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.12 | -1.81 | -1.91 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -1.74 | -1.80 | -1.65 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -1.45 | -0.42 | -0.68 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -0.74 | -1.05 | -0.11 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -0.76 | -0.76 | -0.67 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -4.08 | -3.15 | -2.36 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.11 | -0.49 | -0.26 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.74 | -0.43 | -0.40 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -1.42 | -0.62 | -0.39 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -1.89 | -0.83 | -0.08 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.82 | -0.35 | -0.29 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -2.56 | -0.52 | -0.84 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -0.95 | 0.04 | 0.82 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -0.86 | -0.28 | -0.20 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.39 | -0.94 | -0.22 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -3.21 | -1.61 | -0.63 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -2.45 | -1.16 | -0.90 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.39 | -0.21 | 0.46 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -2.23 | 0.91 | 3.10 |
| MD | -1.54 | -0.77 | -0.43 | |||||
| MAD | 1.74 | 1.04 | 1.00 | |||||
| RMSD | 1.97 | 1.33 | 1.35 | |||||