Density functional: BPBE
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 | -1.81 | -1.84 | -1.81 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | -2.79 | -2.89 | -2.77 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | -5.39 | -5.51 | -5.34 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.66 | -2.94 | -3.15 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -4.16 | -3.04 | -3.23 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.54 | -2.03 | -2.19 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | 2.29 | 2.16 | 2.34 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -4.55 | -2.94 | -3.33 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -8.64 | -9.21 | -8.13 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -2.67 | -2.66 | -2.49 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -8.54 | -6.99 | -5.92 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.43 | -0.40 | -0.25 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.46 | 0.03 | 0.02 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -2.66 | -1.37 | -1.20 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -4.40 | -2.63 | -1.79 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.80 | -0.04 | -0.06 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -3.56 | -0.26 | -1.03 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.25 | 0.35 | 1.27 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.35 | -0.37 | -0.42 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.71 | -0.39 | 0.43 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -3.46 | -0.88 | 0.30 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -3.32 | -1.18 | -1.06 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.61 | 0.29 | 1.03 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -4.01 | 1.03 | 3.62 |
| MD | -3.06 | -1.82 | -1.46 | |||||
| MAD | 3.25 | 2.14 | 2.22 | |||||
| RMSD | 3.83 | 3.10 | 2.97 | |||||