Density functional: mPWPW91
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 | -1.98 | -2.00 | -1.98 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | -2.74 | -2.81 | -2.73 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | -5.65 | -5.72 | -5.60 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.50 | -2.90 | -3.08 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -3.90 | -3.18 | -3.17 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.39 | -1.92 | -2.09 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | 2.25 | 2.14 | 2.32 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -4.10 | -3.03 | -3.14 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -8.84 | -9.23 | -8.24 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -2.61 | -2.56 | -2.48 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -8.21 | -7.09 | -6.30 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.40 | -0.66 | -0.48 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.52 | -0.16 | -0.15 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -2.62 | -1.57 | -1.48 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -4.21 | -2.78 | -2.22 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.81 | -0.20 | -0.24 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -3.48 | -1.04 | -1.58 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -0.95 | 0.27 | 1.04 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.21 | -0.45 | -0.49 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.37 | -0.76 | 0.07 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -3.12 | -1.36 | -0.21 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -3.15 | -1.61 | -1.42 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.30 | 0.12 | 0.77 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -3.26 | 0.29 | 2.67 |
| MD | -2.92 | -2.01 | -1.68 | |||||
| MAD | 3.11 | 2.24 | 2.25 | |||||
| RMSD | 3.71 | 3.16 | 3.00 | |||||