Density functional: PBEh1PBE
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 | -1.80 | -1.81 | -1.80 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | -0.16 | -0.20 | -0.16 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 4.02 | 3.98 | 4.03 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -2.80 | -2.51 | -2.70 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -0.13 | 0.25 | 0.15 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -1.98 | -1.74 | -1.91 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -3.14 | -3.20 | -3.10 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -2.21 | -1.67 | -1.90 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | 0.62 | 0.41 | 1.01 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -1.55 | -1.51 | -1.52 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -4.91 | -4.15 | -3.67 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -0.88 | -0.43 | -0.31 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.33 | -0.11 | -0.09 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -0.71 | -0.07 | -0.02 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -1.18 | -0.26 | 0.10 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.51 | -0.14 | -0.14 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -2.15 | -0.69 | -1.00 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -0.89 | -0.18 | 0.24 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -0.83 | -0.39 | -0.38 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -1.64 | -0.72 | -0.27 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -0.86 | 0.16 | 0.77 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -0.98 | -0.09 | 0.05 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.26 | -0.43 | -0.07 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -0.82 | 1.32 | 2.71 |
| MD | -1.13 | -0.59 | -0.42 | |||||
| MAD | 1.52 | 1.10 | 1.17 | |||||
| RMSD | 1.92 | 1.64 | 1.71 | |||||