Density functional: M11
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(BJ) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | h | n2o | oh | n2 | -1 | -1 | 1 | 1 | -64.91 | 1.5810 | 1.6042 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | -0.0684 | -0.0549 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | -3.4476 | -3.4450 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | -0.0395 | -0.0326 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -1.4095 | -1.3380 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | 0.2771 | 0.2877 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -2.4852 | -2.5040 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -2.3152 | -2.3179 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -3.1031 | -3.1152 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -0.9206 | -0.9306 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -2.0903 | -2.1048 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -0.6095 | -0.7326 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 3.3708 | 3.3752 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -0.0448 | -0.0316 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | -1.1487 | -1.1526 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -0.5690 | -0.5765 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | -0.5797 | -0.5761 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.9476 | 0.9503 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -0.6138 | -0.6082 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -1.7552 | -1.7462 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | -1.3266 | -1.3277 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -0.1550 | -0.1501 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -0.8490 | -0.8283 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 0.7140 | 0.7166 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -0.6159 | -0.5974 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -0.7588 | -0.7482 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 2.9895 | 2.9880 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 4.1649 | 4.1581 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -2.7028 | -2.6965 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | -1.5273 | -1.5264 |
| MD | -0.50 | -0.50 | |||||||||
| MAD | 1.44 | 1.44 | |||||||||
| RMSD | 1.83 | 1.83 | |||||||||