Density functional: MPW1KCIS
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 | -2.23 | -2.25 | -2.22 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | -2.07 | -2.14 | -2.05 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | -0.73 | -0.80 | -0.65 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.18 | -2.44 | -2.65 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -1.40 | -0.56 | -0.54 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.41 | -1.82 | -2.03 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -1.14 | -1.27 | -0.88 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -3.46 | -2.15 | -2.31 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -4.91 | -5.35 | -3.70 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -2.42 | -2.37 | -2.35 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -7.02 | -6.07 | -5.16 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.20 | -0.44 | -0.08 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.42 | -0.05 | 0.03 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -1.80 | -0.75 | -0.45 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -3.00 | -1.68 | -0.78 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.67 | -0.04 | -0.03 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -2.83 | -0.27 | -0.82 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -0.95 | 0.37 | 1.54 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.05 | -0.20 | -0.14 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -1.96 | -0.20 | 0.97 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -1.88 | 0.02 | 1.58 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -1.97 | -0.29 | 0.04 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.37 | 0.16 | 1.11 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -1.96 | 1.79 | 5.13 |
| MD | -2.17 | -1.20 | -0.68 | |||||
| MAD | 2.17 | 1.40 | 1.55 | |||||
| RMSD | 2.59 | 2.09 | 2.12 | |||||