Density functional: MPW2PLYP
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 | -1.10 | -1.11 | -1.10 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | 1.71 | 1.69 | 1.71 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | -0.33 | -0.35 | -0.32 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -1.90 | -1.68 | -1.81 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | 0.43 | 0.69 | 0.62 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -1.10 | -0.92 | -1.04 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -1.49 | -1.53 | -1.48 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -0.16 | 0.24 | 0.08 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | 2.14 | 1.99 | 2.22 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -0.23 | -0.21 | -0.18 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | 0.54 | 0.91 | 1.24 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -0.09 | 0.18 | 0.20 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.36 | -0.23 | -0.24 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -0.44 | -0.06 | -0.07 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -0.34 | 0.16 | 0.34 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.33 | -0.10 | -0.14 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -1.31 | -0.38 | -0.66 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -0.46 | 0.00 | 0.12 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -0.46 | -0.16 | -0.24 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -0.96 | -0.35 | -0.22 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -1.56 | -0.89 | -0.68 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -0.74 | -0.15 | -0.20 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -0.45 | 0.10 | 0.18 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -0.06 | 1.31 | 1.80 |
| MD | -0.38 | -0.04 | 0.01 | |||||
| MAD | 0.78 | 0.64 | 0.71 | |||||
| RMSD | 0.98 | 0.88 | 0.96 | |||||