Density functional: B2GPPLYP
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 | -0.81 | -0.81 | -0.81 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | 1.83 | 1.81 | 1.83 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | -1.21 | -1.23 | -1.20 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -1.57 | -1.34 | -1.46 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | 0.68 | 0.95 | 0.91 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -0.88 | -0.69 | -0.80 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -1.45 | -1.50 | -1.40 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -0.07 | 0.35 | 0.21 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | 2.84 | 2.69 | 3.13 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -0.19 | -0.17 | -0.16 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -1.51 | -1.17 | -0.84 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | 0.25 | 0.51 | 0.60 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.18 | -0.05 | -0.04 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -0.16 | 0.20 | 0.25 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | 0.04 | 0.52 | 0.77 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.15 | 0.08 | 0.06 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -0.93 | -0.02 | -0.24 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -0.36 | 0.10 | 0.35 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -0.40 | -0.11 | -0.13 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -0.61 | -0.00 | 0.24 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -1.21 | -0.55 | -0.19 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -0.31 | 0.28 | 0.30 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -0.20 | 0.34 | 0.54 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | 0.43 | 1.76 | 2.57 |
| MD | -0.25 | 0.08 | 0.19 | |||||
| MAD | 0.76 | 0.72 | 0.79 | |||||
| RMSD | 1.02 | 1.00 | 1.12 | |||||