Density functional: BMK
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 | 0.1105 | 0.2888 | 0.4073 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 3.8540 | 4.4133 | 4.0377 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | -2.5025 | -2.4989 | -2.4676 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | -2.0869 | -2.6407 | -2.0308 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -5.4126 | -5.2820 | -4.6182 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -2.6309 | -2.5973 | -2.3335 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.5104 | -1.6890 | -1.7630 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -2.0843 | -1.6393 | -2.2143 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -3.1698 | -3.2020 | -3.3460 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -0.7531 | -0.8999 | -0.8986 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -1.3293 | -1.6203 | -1.5369 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -1.3848 | -3.1615 | -2.7988 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 3.5665 | 3.5433 | 3.6226 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 0.0979 | 0.0997 | 0.2648 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 0.5517 | 0.5460 | 0.4947 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -1.8769 | -1.9076 | -1.9890 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 2.4286 | 2.4536 | 2.4837 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 1.4038 | 1.4182 | 1.4452 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -1.7790 | -1.8078 | -1.7241 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 1.8387 | 2.2298 | 1.9704 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 1.5968 | 1.5965 | 1.5824 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | 0.3738 | 0.4040 | 0.4495 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 1.6119 | 1.7384 | 1.8751 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 1.4931 | 1.4935 | 1.5295 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -0.1400 | -0.1013 | 0.0958 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -1.3952 | -1.3938 | -1.2647 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | -0.4105 | -0.4324 | -0.4355 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 0.1794 | -0.2085 | 0.0778 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | 0.4349 | 0.8116 | 0.5252 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 1.0248 | 1.0354 | 1.0386 |
| MD | -0.26 | -0.30 | -0.25 | |||||||||
| MAD | 1.63 | 1.77 | 1.71 | |||||||||
| RMSD | 2.04 | 2.17 | 2.06 | |||||||||