Density functional: PBE
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 | -1.97 | -1.98 | -1.97 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | -3.22 | -3.26 | -3.21 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | -5.89 | -5.93 | -5.86 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.02 | -2.85 | -2.77 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -3.64 | -3.26 | -3.19 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.08 | -1.96 | -1.90 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | 2.31 | 2.26 | 2.33 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -3.99 | -3.53 | -3.40 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -1.72 | -1.91 | -1.49 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -2.82 | -2.80 | -2.73 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -8.27 | -7.30 | -7.01 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.40 | -0.94 | -0.85 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.49 | -0.28 | -0.27 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -2.60 | -2.00 | -1.90 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -4.18 | -3.25 | -2.93 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.76 | -0.46 | -0.42 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -3.47 | -2.16 | -2.26 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -0.71 | -0.14 | 0.47 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.16 | -0.82 | -0.72 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -1.88 | -1.05 | -0.40 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -2.29 | -1.34 | -0.52 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -2.76 | -1.95 | -1.70 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -0.97 | -0.25 | 0.28 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -2.44 | -0.39 | 1.17 |
| MD | -2.48 | -1.98 | -1.72 | |||||
| MAD | 2.67 | 2.17 | 2.07 | |||||
| RMSD | 3.16 | 2.76 | 2.66 | |||||