Density functional: HISS
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 | -2.90 | -2.91 | -2.90 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | 1.76 | 1.73 | 1.76 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 12.30 | 12.27 | 12.30 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.71 | -3.51 | -3.64 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | 2.28 | 2.57 | 2.48 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.22 | -2.07 | -2.18 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -7.89 | -7.94 | -7.86 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -1.04 | -0.65 | -0.82 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -0.33 | -0.49 | -0.07 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -1.31 | -1.27 | -1.28 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -4.22 | -3.49 | -3.13 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -0.77 | -0.38 | -0.29 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.20 | -0.02 | 0.01 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | 0.43 | 0.96 | 1.01 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | 0.62 | 1.43 | 1.75 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.31 | -0.01 | 0.01 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -1.69 | -0.50 | -0.70 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -0.99 | -0.44 | -0.05 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -0.53 | -0.19 | -0.14 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -1.39 | -0.66 | -0.25 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | 0.12 | 0.94 | 1.48 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | 0.64 | 1.35 | 1.52 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.39 | -0.73 | -0.39 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | 0.76 | 2.53 | 3.75 |
| MD | -0.50 | -0.06 | 0.10 | |||||
| MAD | 2.08 | 2.04 | 2.07 | |||||
| RMSD | 3.42 | 3.39 | 3.44 | |||||