Density functional: PKZB
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | H2O | H2O_TS | -1 | 1 | 31.7 | 0.08 | 0.56 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | -2.28 | -1.55 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | -3.99 | -3.60 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -1.51 | 0.31 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -4.21 | -3.11 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -0.67 | 0.70 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | 5.00 | 7.67 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -3.10 | -1.04 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -3.81 | -0.41 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -2.53 | -1.34 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -8.08 | -5.08 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -0.57 | -0.73 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | 0.61 | 0.07 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -1.20 | -1.34 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -3.38 | -2.02 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | 0.39 | -0.03 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -1.13 | -2.37 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.09 | 2.97 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.01 | -0.05 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.19 | 2.52 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -2.42 | 3.15 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -1.85 | 1.09 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.31 | 2.30 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -3.57 | 5.86 |
| MD | -1.83 | 0.19 | |||||
| MAD | 2.33 | 2.08 | |||||
| RMSD | 2.95 | 2.82 | |||||