Density functional: rPW86PBE
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 | -1.72 | -1.73 | -1.72 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | -1.61 | -1.65 | -1.60 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | -6.45 | -6.49 | -6.43 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.03 | -2.80 | -2.80 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -3.97 | -3.53 | -3.52 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.07 | -1.90 | -1.90 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | 3.08 | 3.03 | 3.10 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -3.35 | -2.79 | -2.77 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -8.67 | -8.90 | -8.47 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -1.92 | -1.89 | -1.82 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -7.30 | -6.27 | -5.93 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.51 | -1.00 | -0.93 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.80 | -0.56 | -0.56 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -2.77 | -2.10 | -2.03 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -4.15 | -3.13 | -2.80 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.93 | -0.58 | -0.55 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -3.52 | -2.04 | -2.22 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -0.61 | 0.05 | 0.61 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.04 | -0.64 | -0.58 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.43 | -1.48 | -0.88 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -3.87 | -2.79 | -2.02 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -3.68 | -2.76 | -2.56 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -0.99 | -0.17 | 0.31 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -3.02 | -0.72 | 0.79 |
| MD | -2.76 | -2.20 | -1.97 | |||||
| MAD | 3.02 | 2.46 | 2.37 | |||||
| RMSD | 3.63 | 3.22 | 3.09 | |||||