Density functional: BLYP
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 | -1.46 | -1.47 | -1.45 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | 4.62 | 4.57 | 4.63 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 13.20 | 13.15 | 13.23 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.08 | -2.66 | -2.77 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | 2.87 | 3.40 | 3.43 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -1.90 | -1.57 | -1.68 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -6.55 | -6.63 | -6.49 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | 0.77 | 1.54 | 1.50 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | 2.91 | 2.62 | 3.38 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | 0.89 | 0.93 | 0.98 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -0.33 | 0.59 | 1.18 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -0.72 | -0.14 | -0.00 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.58 | -0.29 | -0.29 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | 0.43 | 1.25 | 1.32 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | 1.03 | 2.17 | 2.60 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.62 | -0.15 | -0.18 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -1.29 | 0.60 | 0.20 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.15 | -0.21 | 0.40 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -0.37 | 0.21 | 0.19 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.08 | -0.85 | -0.18 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -1.43 | -0.08 | 0.84 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -0.37 | 0.81 | 0.98 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.74 | -0.65 | -0.12 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -0.57 | 2.20 | 4.08 |
| MD | 0.10 | 0.81 | 1.07 | |||||
| MAD | 2.12 | 2.03 | 2.17 | |||||
| RMSD | 3.46 | 3.45 | 3.57 | |||||