Density functional: MPWB1K
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 | -1.80 | -1.81 | -1.80 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | 1.52 | 1.48 | 1.52 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 9.81 | 9.77 | 9.81 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.36 | -3.03 | -3.29 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | 1.36 | 1.73 | 1.54 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -1.90 | -1.63 | -1.85 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -6.25 | -6.31 | -6.24 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -0.83 | -0.25 | -0.62 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | 6.34 | 6.13 | 6.49 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -0.38 | -0.36 | -0.35 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -2.71 | -2.24 | -1.79 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -0.17 | 0.19 | 0.22 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | 0.27 | 0.45 | 0.44 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | 1.32 | 1.82 | 1.80 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | 1.28 | 1.92 | 2.20 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | 0.06 | 0.36 | 0.31 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -0.37 | 0.88 | 0.46 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.39 | -0.76 | -0.64 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -0.90 | -0.50 | -0.61 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -1.31 | -0.47 | -0.39 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -0.15 | 0.75 | 0.95 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | 0.06 | 0.86 | 0.75 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.21 | -0.47 | -0.40 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -0.69 | 1.17 | 1.74 |
| MD | -0.06 | 0.40 | 0.43 | |||||
| MAD | 1.89 | 1.89 | 1.93 | |||||
| RMSD | 3.00 | 2.96 | 3.01 | |||||