Density functional: M06
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) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | h | n2o | oh | n2 | -1 | -1 | 1 | 1 | -64.91 | 11.0016 | 11.0033 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 1.4007 | 1.4065 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | -3.5445 | -3.5444 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | -1.1219 | -1.1277 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -4.4996 | -4.4991 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -1.6243 | -1.6355 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.1612 | -1.1731 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -2.0333 | -2.0249 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -3.4353 | -3.4357 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -1.7768 | -1.7783 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -2.3202 | -2.3397 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -1.2228 | -1.3957 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 2.0525 | 2.0521 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 0.5380 | 0.5381 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 0.0153 | 0.0153 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -1.2347 | -1.2350 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 1.2500 | 1.2503 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.0621 | 0.0623 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -0.6966 | -0.6970 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -0.0647 | -0.0499 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | -0.7224 | -0.7224 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | 0.3009 | 0.3013 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 1.8046 | 1.8063 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 0.9238 | 0.9238 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 0.4479 | 0.4484 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -0.3857 | -0.3857 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 0.5501 | 0.5498 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 1.8648 | 1.8500 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.1268 | -0.1122 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 1.1879 | 1.1880 |
| MD | -0.09 | -0.09 | |||||||||
| MAD | 1.65 | 1.65 | |||||||||
| RMSD | 2.62 | 2.62 | |||||||||