Density functional: MPW1B95
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 | -1.99 | -2.01 | -1.99 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | -0.00 | -0.04 | -0.00 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 4.58 | 4.54 | 4.59 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.53 | -3.18 | -3.46 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -0.44 | -0.05 | -0.25 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.01 | -1.73 | -1.96 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -3.94 | -4.00 | -3.93 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -1.76 | -1.16 | -1.55 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | 1.28 | 1.06 | 1.41 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -1.01 | -0.98 | -0.97 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -4.32 | -3.81 | -3.39 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -0.41 | -0.02 | -0.02 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | 0.16 | 0.35 | 0.33 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | 0.45 | 0.99 | 0.93 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -0.13 | 0.58 | 0.80 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.07 | 0.26 | 0.18 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -0.95 | 0.40 | -0.11 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.34 | -0.66 | -0.58 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.12 | -0.69 | -0.83 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -1.69 | -0.79 | -0.76 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -1.12 | -0.15 | -0.01 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -1.07 | -0.21 | -0.37 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.27 | -0.47 | -0.46 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -1.69 | 0.31 | 0.75 |
| MD | -0.97 | -0.48 | -0.48 | |||||
| MAD | 1.51 | 1.18 | 1.23 | |||||
| RMSD | 2.00 | 1.77 | 1.79 | |||||