Density functional: mPW1PW91
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 | -1.65 | -1.67 | -1.65 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | 0.13 | 0.08 | 0.14 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 4.28 | 4.22 | 4.31 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.11 | -2.68 | -2.82 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -0.32 | 0.27 | 0.24 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.20 | -1.87 | -2.00 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -3.10 | -3.18 | -3.05 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -2.41 | -1.59 | -1.70 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | 0.93 | 0.62 | 1.32 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -1.42 | -1.37 | -1.32 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -4.89 | -3.77 | -3.20 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -0.89 | -0.24 | -0.11 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.36 | -0.05 | -0.04 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -0.79 | 0.10 | 0.16 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -1.30 | -0.03 | 0.40 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.53 | -0.04 | -0.05 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -2.29 | -0.28 | -0.65 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.16 | -0.19 | 0.45 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -0.87 | -0.28 | -0.27 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -1.86 | -0.56 | 0.13 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -1.44 | 0.01 | 0.95 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -1.07 | 0.18 | 0.37 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.44 | -0.29 | 0.26 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -1.41 | 1.58 | 3.51 |
| MD | -1.22 | -0.46 | -0.19 | |||||
| MAD | 1.66 | 1.05 | 1.21 | |||||
| RMSD | 2.04 | 1.63 | 1.75 | |||||