Density functional: PW6B95
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 | -1.92 | -1.93 | -1.92 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | 0.39 | 0.36 | 0.39 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 3.29 | 3.26 | 3.29 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.58 | -3.33 | -3.52 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -0.94 | -0.65 | -0.77 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.00 | -1.79 | -1.95 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -3.10 | -3.14 | -3.08 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -1.56 | -1.11 | -1.36 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -0.26 | -0.43 | -0.15 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -0.75 | -0.73 | -0.72 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -4.25 | -3.78 | -3.42 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -0.58 | -0.26 | -0.24 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | 0.05 | 0.21 | 0.20 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | 0.08 | 0.54 | 0.51 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -0.37 | 0.27 | 0.46 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.15 | 0.13 | 0.07 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -1.12 | 0.02 | -0.36 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.32 | -0.77 | -0.66 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.06 | -0.71 | -0.80 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.11 | -1.38 | -1.28 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -1.87 | -1.07 | -0.89 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -1.60 | -0.89 | -0.98 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.39 | -0.73 | -0.66 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -2.18 | -0.51 | -0.01 |
| MD | -1.18 | -0.77 | -0.74 | |||||
| MAD | 1.50 | 1.17 | 1.15 | |||||
| RMSD | 1.88 | 1.60 | 1.59 | |||||