Density functional: M08HX
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | H2O | H2O_TS | -1 | 1 | 31.7 | -2.47 | -2.47 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | 1.57 | 1.57 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 7.89 | 7.89 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -2.34 | -2.36 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | 1.58 | 1.55 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -0.78 | -0.80 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -4.69 | -4.69 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -0.08 | -0.13 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | 10.42 | 10.42 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -0.19 | -0.19 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -1.47 | -1.41 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -0.09 | -0.06 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | 0.63 | 0.64 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | 1.26 | 1.29 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | 1.00 | 1.06 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | 0.68 | 0.71 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | 0.19 | 0.32 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.07 | -1.04 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -0.45 | -0.42 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.22 | -2.18 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -1.75 | -1.70 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -0.38 | -0.34 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -0.98 | -0.92 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -1.99 | -1.75 |
| MD | 0.18 | 0.21 | |||||
| MAD | 1.92 | 1.91 | |||||
| RMSD | 3.10 | 3.09 | |||||