Density functional: PBE1KCIS
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 | -2.14 | -2.16 | -2.14 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | -1.54 | -1.59 | -1.53 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 1.82 | 1.76 | 1.85 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -2.72 | -2.13 | -2.47 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -0.20 | 0.47 | 0.28 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.12 | -1.65 | -1.96 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -2.52 | -2.62 | -2.40 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -2.85 | -1.81 | -2.25 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -2.25 | -2.59 | -1.56 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -2.22 | -2.18 | -2.18 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -6.11 | -5.40 | -4.73 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.07 | -0.50 | -0.34 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.37 | -0.08 | -0.07 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -1.29 | -0.47 | -0.41 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -2.16 | -1.15 | -0.65 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.57 | -0.09 | -0.13 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -2.49 | -0.55 | -1.07 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -0.78 | 0.25 | 0.74 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -0.89 | -0.24 | -0.32 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -1.47 | -0.11 | 0.35 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -0.84 | 0.63 | 1.33 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -1.16 | 0.13 | 0.14 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.16 | 0.00 | 0.40 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -0.79 | 2.00 | 3.74 |
| MD | -1.58 | -0.84 | -0.64 | |||||
| MAD | 1.73 | 1.27 | 1.38 | |||||
| RMSD | 2.10 | 1.77 | 1.82 | |||||