Density functional: B97-2
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 | h | n2o | oh | n2 | -1 | -1 | 1 | 1 | -64.91 | 10.8400 | 11.0428 | 11.7297 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 3.2278 | 3.8642 | 3.7701 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 2.4058 | 2.4100 | 2.5169 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 0.1818 | -0.4482 | 0.5088 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -4.4297 | -4.2812 | -1.7161 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -1.8148 | -1.7781 | 0.2056 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.3957 | -1.5991 | -2.0849 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -4.0918 | -3.5870 | -4.5551 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -4.1857 | -4.2223 | -4.6875 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -2.8231 | -2.9902 | -3.2314 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | 0.0412 | -0.2902 | -0.4105 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -0.3239 | -2.3555 | -3.6821 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 1.2990 | 1.2726 | 1.4774 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 2.0141 | 2.0161 | 2.5849 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | -0.6669 | -0.6733 | -0.8318 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -2.5898 | -2.6247 | -2.9024 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 1.9229 | 1.9513 | 2.0706 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.9531 | 0.9695 | 1.0664 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -0.5757 | -0.6085 | -0.3175 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 0.4268 | 0.8722 | 0.7026 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | -0.6406 | -0.6410 | -0.6865 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | 0.5128 | 0.5472 | 0.7119 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 1.8204 | 1.9643 | 2.6937 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 2.0670 | 2.0674 | 2.1805 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 1.7759 | 1.8200 | 2.5719 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -0.0529 | -0.0513 | 0.4044 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | -0.2018 | -0.2266 | -0.2587 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 1.2943 | 0.8525 | 1.1093 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.5263 | -0.0974 | -0.3638 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.9698 | 0.9818 | 1.0042 |
| MD | 0.25 | 0.21 | 0.39 | |||||||||
| MAD | 1.87 | 1.97 | 2.10 | |||||||||
| RMSD | 2.79 | 2.86 | 3.05 | |||||||||