Density functional: revTPSS0
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 | 0.00 | -0.01 | 0.01 |
| 2 | H2S | H2S_TS | -1 | 1 | 69.3 | 3.19 | 3.16 | 3.20 |
| 3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 6.90 | 6.86 | 6.92 |
| 4 | Ether | Ether_TS | -1 | 1 | 37.0 | -2.65 | -2.36 | -2.48 |
| 5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -1.17 | -0.73 | -0.79 |
| 6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -1.27 | -1.04 | -1.15 |
| 7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -2.17 | -2.23 | -2.13 |
| 8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -1.11 | -0.52 | -0.65 |
| 9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | 5.55 | 5.32 | 5.87 |
| 10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | 0.19 | 0.23 | 0.25 |
| 11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -3.22 | -2.26 | -1.83 |
| 12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -0.73 | -0.21 | -0.10 |
| 13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.29 | -0.05 | -0.04 |
| 14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -0.35 | 0.36 | 0.41 |
| 15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -0.68 | 0.36 | 0.71 |
| 16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.56 | -0.18 | -0.17 |
| 17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -2.24 | -0.68 | -0.93 |
| 18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.46 | -0.73 | -0.21 |
| 19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -0.95 | -0.50 | -0.47 |
| 20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.08 | -1.09 | -0.54 |
| 21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -1.27 | -0.16 | 0.57 |
| 22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -1.00 | -0.05 | 0.13 |
| 23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.74 | -0.86 | -0.41 |
| 24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -1.84 | 0.51 | 2.06 |
| MD | -0.46 | 0.13 | 0.34 | |||||
| MAD | 1.78 | 1.27 | 1.34 | |||||
| RMSD | 2.40 | 2.11 | 2.20 | |||||