Density functional: B97-D3
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. | D3(0) | D3(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | H2O | H2O_TS | -1 | 1 | 31.7 | -1.82 | -1.73 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | -1.83 | -1.73 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | -4.28 | -4.20 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.10 | -3.35 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -3.34 | -3.27 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -1.64 | -1.94 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | 2.34 | 2.58 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -2.28 | -2.42 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -0.67 | -0.03 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -1.99 | -1.99 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -6.15 | -5.48 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -0.63 | -0.36 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.12 | -0.13 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -1.13 | -1.20 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -2.13 | -1.82 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.07 | -0.13 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -0.49 | -1.01 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | 0.56 | 1.81 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -0.23 | -0.34 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -0.85 | 0.64 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -1.80 | 0.14 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -1.57 | -1.31 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | 0.29 | 1.33 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | 0.59 | 4.21 |
| MD | -1.35 | -0.90 | |||||
| MAD | 1.66 | 1.80 | |||||
| RMSD | 2.19 | 2.30 | |||||