Density functional: B1LYP
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 | -1.78 | -1.80 | -1.78 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | 1.51 | 1.45 | 1.52 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 2.95 | 2.89 | 3.00 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.42 | -2.83 | -3.04 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -0.75 | -0.02 | -0.01 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.14 | -1.67 | -1.87 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -2.01 | -2.11 | -1.89 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -1.24 | -0.17 | -0.29 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | 0.71 | 0.33 | 1.54 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -0.40 | -0.34 | -0.30 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -3.55 | -2.43 | -1.52 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.09 | -0.35 | -0.06 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.76 | -0.40 | -0.35 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -1.30 | -0.25 | -0.06 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -1.70 | -0.27 | 0.46 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.82 | -0.22 | -0.19 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -2.48 | -0.04 | -0.43 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.12 | 0.10 | 1.04 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -0.83 | -0.06 | -0.03 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.59 | -0.98 | 0.03 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -3.50 | -1.74 | -0.37 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -2.40 | -0.86 | -0.53 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.58 | -0.16 | 0.66 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -2.55 | 1.00 | 3.89 |
| MD | -1.37 | -0.46 | -0.02 | |||||
| MAD | 1.80 | 0.94 | 1.04 | |||||
| RMSD | 2.03 | 1.31 | 1.49 | |||||