Density functional: XLYP
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 | -1.95 | -2.00 | -1.95 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | -1.09 | -1.16 | -1.07 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | -7.10 | -7.14 | -6.99 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.72 | -2.80 | -2.99 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -4.47 | -3.44 | -3.35 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.27 | -1.51 | -1.74 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | 3.73 | 3.60 | 4.10 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -2.83 | -1.25 | -1.32 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -8.82 | -9.04 | -7.18 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -1.46 | -1.32 | -1.37 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -6.76 | -5.33 | -4.50 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.64 | -0.80 | -0.22 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.96 | -0.53 | -0.39 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -3.19 | -1.84 | -1.47 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -4.73 | -2.89 | -1.94 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -1.13 | -0.45 | -0.33 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -3.71 | -0.91 | -1.23 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -0.94 | 0.55 | 2.29 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.12 | -0.17 | 0.06 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -3.24 | -1.28 | 0.53 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -5.56 | -3.41 | -1.10 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -4.59 | -2.66 | -2.03 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.50 | 0.22 | 1.70 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -4.66 | -0.39 | 4.43 |
| MD | -3.07 | -1.91 | -1.17 | |||||
| MAD | 3.38 | 2.28 | 2.26 | |||||
| RMSD | 3.99 | 3.16 | 2.96 | |||||