Density functional: LC-ωhPBE
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 | -3.32 | -3.34 | -3.32 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | -0.01 | -0.05 | -0.01 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 8.06 | 8.02 | 8.08 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.29 | -2.87 | -3.08 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | 2.88 | 3.37 | 3.31 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.25 | -1.90 | -2.10 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -9.01 | -9.10 | -8.98 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -1.20 | -0.48 | -0.66 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | 12.71 | 12.49 | 13.03 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -0.83 | -0.77 | -0.76 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -1.10 | -0.20 | 0.27 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -0.34 | 0.20 | 0.29 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | 0.23 | 0.49 | 0.48 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | 0.64 | 1.44 | 1.40 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | 0.12 | 1.25 | 1.50 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | 0.06 | 0.50 | 0.45 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -0.51 | 1.25 | 0.81 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.69 | -0.81 | -0.41 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -0.12 | 0.44 | 0.36 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -1.79 | -0.67 | -0.21 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -1.02 | 0.21 | 0.88 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | 0.79 | 1.91 | 1.94 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.74 | -0.73 | -0.39 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -2.19 | 0.35 | 1.75 |
| MD | -0.20 | 0.46 | 0.61 | |||||
| MAD | 2.33 | 2.20 | 2.27 | |||||
| RMSD | 3.89 | 3.82 | 3.91 | |||||