Density functional: PW1PW
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 | 9.0504 | 9.1476 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 1.8743 | 2.1794 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 1.1218 | 1.1238 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 1.2858 | 0.9837 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -4.4276 | -4.3566 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -1.4501 | -1.4355 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.8442 | -1.9436 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -5.3419 | -5.0952 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -7.0595 | -7.0770 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -5.7721 | -5.8522 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -3.7638 | -3.9258 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -3.5481 | -4.5672 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 1.4245 | 1.4118 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 2.1169 | 2.1178 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | -0.2265 | -0.2296 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -1.3966 | -1.4133 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 1.1702 | 1.1838 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.9975 | 1.0054 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 0.7202 | 0.7045 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 0.2213 | 0.4371 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 0.0657 | 0.0655 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -1.8145 | -1.7980 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 1.4915 | 1.5606 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 3.2011 | 3.2014 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 1.7232 | 1.7444 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -1.0843 | -1.0835 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 1.7335 | 1.7216 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 2.6824 | 2.4683 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.7762 | -0.5683 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.1727 | 0.1784 |
| MD | -0.25 | -0.27 | |||||||||
| MAD | 2.32 | 2.35 | |||||||||
| RMSD | 3.13 | 3.18 | |||||||||