Density functional: PW91P86
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 | -2.34 | -2.35 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | -3.16 | -3.19 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | -6.42 | -6.45 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.02 | -2.74 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -3.57 | -3.25 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -1.85 | -1.62 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | 2.48 | 2.43 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -3.34 | -2.83 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -9.40 | -9.57 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -2.65 | -2.64 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -7.55 | -7.19 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.35 | -1.07 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.65 | -0.51 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -2.58 | -2.19 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -3.84 | -3.35 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.82 | -0.59 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -3.32 | -2.37 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -0.39 | 0.11 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.03 | -0.71 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -1.74 | -1.07 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -2.35 | -1.64 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -2.91 | -2.27 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -0.67 | -0.09 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -1.99 | -0.60 |
| MD | -2.69 | -2.32 | |||||
| MAD | 2.89 | 2.54 | |||||
| RMSD | 3.59 | 3.39 | |||||