Density functional: τHCTHhyb
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 | -1.90 | -1.91 | -1.89 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | -0.39 | -0.44 | -0.39 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 0.76 | 0.70 | 0.79 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.75 | -3.25 | -3.48 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -2.67 | -2.09 | -2.12 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.12 | -1.72 | -1.93 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -0.23 | -0.32 | -0.08 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -2.53 | -1.64 | -1.84 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -2.78 | -3.10 | -1.96 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -1.43 | -1.38 | -1.38 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -5.36 | -4.56 | -3.85 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.13 | -0.54 | -0.30 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.57 | -0.28 | -0.24 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -1.59 | -0.77 | -0.62 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -2.46 | -1.37 | -0.78 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.77 | -0.27 | -0.27 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -2.58 | -0.59 | -1.01 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.06 | -0.06 | 0.65 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -0.87 | -0.23 | -0.22 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.63 | -1.30 | -0.58 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -2.92 | -1.48 | -0.50 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -2.17 | -0.91 | -0.73 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.59 | -0.43 | 0.16 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -3.00 | -0.12 | 2.06 |
| MD | -1.91 | -1.17 | -0.85 | |||||
| MAD | 1.97 | 1.23 | 1.16 | |||||
| RMSD | 2.29 | 1.65 | 1.54 | |||||