Density functional: B98
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 | 5.9204 | 6.0773 | 6.3382 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 2.1874 | 2.6796 | 2.4404 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 2.2950 | 2.2982 | 2.3451 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 0.5045 | 0.0173 | 0.6298 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -5.0168 | -4.9019 | -3.7830 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -1.7835 | -1.7536 | -1.0734 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.1561 | -1.3131 | -1.4918 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -3.6356 | -3.2448 | -3.8323 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -5.7041 | -5.7324 | -5.9395 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -3.4802 | -3.6094 | -3.6731 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -1.2166 | -1.4725 | -1.4613 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 0.0256 | -1.5353 | -1.7567 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 2.1038 | 2.0834 | 2.1851 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 0.0016 | 0.0031 | 0.2530 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 0.6821 | 0.6771 | 0.6055 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -0.9942 | -1.0211 | -1.1416 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 1.6763 | 1.6982 | 1.7471 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.7008 | 0.7135 | 0.7546 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -0.9926 | -1.0180 | -0.8886 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 0.4491 | 0.7932 | 0.6011 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 0.5405 | 0.5401 | 0.5198 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -0.8619 | -0.8353 | -0.7658 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 0.8010 | 0.9123 | 1.1913 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 1.8460 | 1.8464 | 1.8974 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 0.0361 | 0.0702 | 0.3888 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -1.8445 | -1.8432 | -1.6444 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 0.6058 | 0.5866 | 0.5765 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 1.8329 | 1.4916 | 1.7226 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.2517 | 0.0797 | -0.1536 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.9755 | 0.9848 | 0.9925 |
| MD | -0.13 | -0.16 | -0.08 | |||||||||
| MAD | 1.67 | 1.73 | 1.76 | |||||||||
| RMSD | 2.29 | 2.33 | 2.33 | |||||||||