Density functional: B3PW91
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 | 8.8821 | 9.0373 | 9.3733 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 0.1455 | 0.6340 | 0.4856 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 1.7132 | 1.7163 | 1.7722 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 2.1150 | 1.6312 | 2.1090 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -3.9307 | -3.8208 | -2.8680 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -1.0057 | -1.0469 | -0.5238 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.4780 | -1.6722 | -1.9428 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -4.7913 | -4.3987 | -5.0731 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -6.8605 | -6.8887 | -7.2131 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -5.8040 | -5.9322 | -6.0948 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -3.1313 | -3.4442 | -3.5665 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -0.4305 | -2.3491 | -2.7915 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 1.0941 | 1.0732 | 1.1876 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 0.0653 | 0.0668 | 0.3238 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 1.5094 | 1.5044 | 1.3945 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 0.6252 | 0.5981 | 0.3886 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 0.8842 | 0.9063 | 1.0060 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.6678 | 0.6806 | 0.7573 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 0.6905 | 0.6649 | 0.7124 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -0.1806 | 0.1932 | 0.1058 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 1.3297 | 1.3294 | 1.3055 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -2.2070 | -2.1802 | -2.0349 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -0.5491 | -0.4365 | -0.1205 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 1.5718 | 1.5721 | 1.6363 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -0.3529 | -0.3186 | 0.0239 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -1.5065 | -1.5053 | -1.3125 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 1.7366 | 1.7173 | 1.6721 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 2.8015 | 2.4305 | 2.5723 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.8484 | -0.4874 | -0.6515 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.2164 | 0.2258 | 0.2487 |
| MD | -0.23 | -0.28 | -0.24 | |||||||||
| MAD | 1.97 | 2.02 | 2.04 | |||||||||
| RMSD | 2.87 | 2.90 | 3.00 | |||||||||