Density functional: MPWKCIS1K
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 | -1.87 | -1.89 | -1.87 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | 0.90 | 0.85 | 0.91 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 9.74 | 9.68 | 9.78 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -2.78 | -2.24 | -2.48 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | 2.29 | 2.92 | 2.87 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.19 | -1.76 | -1.99 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -6.09 | -6.19 | -5.97 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -1.70 | -0.74 | -0.96 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | 5.12 | 4.78 | 5.90 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -1.28 | -1.23 | -1.22 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -3.82 | -2.95 | -2.18 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -0.75 | -0.13 | 0.11 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.23 | 0.08 | 0.11 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | 0.01 | 0.90 | 1.03 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -0.13 | 1.05 | 1.64 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.41 | 0.12 | 0.10 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -1.61 | 0.53 | 0.06 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.11 | -0.04 | 0.66 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -0.63 | 0.05 | 0.03 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -1.48 | -0.05 | 0.67 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | 0.00 | 1.55 | 2.55 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | 0.16 | 1.52 | 1.68 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.55 | -0.31 | 0.28 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -0.09 | 3.01 | 5.22 |
| MD | -0.40 | 0.40 | 0.71 | |||||
| MAD | 1.92 | 1.86 | 2.10 | |||||
| RMSD | 2.95 | 2.91 | 3.14 | |||||