Density functional: mPWPW91
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 | 20.1067 | 20.2678 | 20.5965 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 2.5112 | 3.0170 | 2.8387 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 12.8594 | 12.8627 | 12.9188 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 5.8079 | 5.3071 | 5.8408 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -2.0199 | -1.9023 | -0.8815 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | 2.6462 | 2.6706 | 3.2261 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -0.6981 | -0.8658 | -1.1387 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -4.8169 | -4.4102 | -5.0882 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -7.2674 | -7.2965 | -7.6006 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -6.4028 | -6.5356 | -6.6772 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -0.4757 | -0.7493 | -0.8661 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 0.2271 | -1.4907 | -2.0028 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 0.0686 | 0.0476 | 0.1627 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 2.1208 | 2.1224 | 2.3899 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | -1.5174 | -1.5226 | -1.6260 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -0.8139 | -0.8416 | -1.0333 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | -0.7036 | -0.6809 | -0.5928 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | -0.4511 | -0.4381 | -0.3688 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 1.3069 | 1.2808 | 1.3566 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -2.3279 | -1.9670 | -2.0748 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | -3.2105 | -3.2108 | -3.2351 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -4.8898 | -4.8625 | -4.7345 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 0.5951 | 0.7097 | 1.0288 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 5.6937 | 5.6941 | 5.7578 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 1.3063 | 1.3413 | 1.6923 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -3.5729 | -3.5716 | -3.3679 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 2.9679 | 2.9482 | 2.9123 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 4.5922 | 4.2342 | 4.3944 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -1.8768 | -1.5290 | -1.7060 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | -0.2525 | -0.2429 | -0.2240 |
| MD | 0.72 | 0.68 | 0.73 | |||||||||
| MAD | 3.47 | 3.49 | 3.61 | |||||||||
| RMSD | 5.38 | 5.38 | 5.50 | |||||||||