Density functional: τHCTH
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 | -2.02 | -2.06 | -2.01 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | -2.13 | -2.19 | -2.10 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | -2.52 | -2.54 | -2.41 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -4.90 | -4.02 | -4.19 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -4.24 | -3.26 | -3.16 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.95 | -2.21 | -2.44 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | 0.85 | 0.73 | 1.29 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -4.77 | -3.25 | -3.33 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -9.41 | -9.56 | -7.80 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -2.84 | -2.68 | -2.80 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -8.79 | -7.38 | -6.74 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.60 | -0.83 | -0.21 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.73 | -0.33 | -0.17 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -2.87 | -1.57 | -1.20 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -4.51 | -2.70 | -1.83 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -1.13 | -0.49 | -0.36 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -4.07 | -1.45 | -1.71 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.12 | 0.29 | 2.08 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.50 | -0.60 | -0.32 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.42 | -0.58 | 1.28 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -2.69 | -0.67 | 1.67 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -3.02 | -1.18 | -0.52 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.59 | 0.04 | 1.54 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -3.11 | 0.93 | 5.81 |
| MD | -3.09 | -1.98 | -1.23 | |||||
| MAD | 3.16 | 2.15 | 2.37 | |||||
| RMSD | 3.82 | 3.08 | 3.08 | |||||