Density functional: PBE0
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 | -1.65 | -1.66 | -1.64 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | -0.25 | -0.29 | -0.25 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 4.06 | 4.02 | 4.08 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -2.76 | -2.51 | -2.58 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -0.15 | 0.24 | 0.23 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -1.98 | -1.79 | -1.85 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -3.09 | -3.15 | -3.08 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -2.37 | -1.86 | -1.91 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -0.88 | -1.09 | -0.71 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -1.61 | -1.57 | -1.53 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -5.01 | -4.11 | -3.78 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -0.92 | -0.45 | -0.40 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.30 | -0.08 | -0.08 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -0.76 | -0.12 | -0.11 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -1.30 | -0.34 | -0.10 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.51 | -0.16 | -0.17 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -2.25 | -0.84 | -1.09 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -0.94 | -0.29 | 0.13 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -0.82 | -0.42 | -0.42 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -1.58 | -0.69 | -0.23 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -0.76 | 0.23 | 0.85 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -0.84 | 0.01 | 0.14 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.27 | -0.48 | -0.13 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -0.83 | 1.31 | 2.53 |
| MD | -1.20 | -0.67 | -0.50 | |||||
| MAD | 1.54 | 1.15 | 1.17 | |||||
| RMSD | 1.94 | 1.66 | 1.69 | |||||