Density functional: mPW1LYP
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 | -1.90 | -1.92 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | 1.41 | 1.36 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 2.77 | 2.71 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.28 | -2.64 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -0.54 | 0.19 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.02 | -1.51 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -2.05 | -2.15 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -0.97 | 0.16 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | 0.55 | 0.17 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -0.42 | -0.38 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -3.38 | -2.60 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.06 | -0.43 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.78 | -0.47 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -1.26 | -0.37 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -1.57 | -0.47 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.82 | -0.30 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -2.42 | -0.29 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -0.92 | 0.19 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -0.74 | -0.03 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.32 | -0.83 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -3.15 | -1.55 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -2.22 | -0.81 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.36 | -0.08 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -2.00 | 1.09 |
| MD | -1.27 | -0.46 | |||||
| MAD | 1.66 | 0.95 | |||||
| RMSD | 1.88 | 1.29 | |||||