Density functional: RPBE
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 | 16.6286 | 17.1090 | 18.2498 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 0.4769 | 1.7171 | 1.5902 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 10.7945 | 10.8080 | 11.0233 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 6.0310 | 4.8089 | 6.3900 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -1.6899 | -1.3677 | 2.1335 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | 2.5448 | 3.1184 | 5.9376 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -0.5924 | -0.9976 | -1.8942 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -3.5006 | -3.1419 | -4.6207 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -6.0568 | -6.1827 | -7.2516 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -4.9882 | -5.3888 | -5.9498 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | 0.0036 | -0.6346 | -0.9776 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 2.9798 | -0.0275 | -2.3162 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 0.0087 | -0.0384 | 0.3594 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -0.1427 | -0.1368 | 0.9559 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 1.8942 | 1.8683 | 1.4893 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 1.2845 | 1.1317 | 0.5079 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 0.6097 | 0.7365 | 0.9814 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.0058 | 0.0716 | 0.2935 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 1.1418 | 0.9949 | 1.4638 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -0.8102 | -0.1180 | -0.2338 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 0.7812 | 0.7799 | 0.6826 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -4.0223 | -3.8709 | -3.4986 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -1.2622 | -0.8464 | 0.3757 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 2.7278 | 2.7292 | 2.9807 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -0.7398 | -0.5864 | 0.7850 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -2.8705 | -2.8660 | -2.0248 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 2.7248 | 2.6124 | 2.5629 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 4.1446 | 3.4669 | 3.7781 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.8160 | -0.1896 | -0.5273 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.6039 | 0.6649 | 0.6879 |
| MD | 0.93 | 0.87 | 1.13 | |||||||||
| MAD | 2.76 | 2.63 | 3.08 | |||||||||
| RMSD | 4.43 | 4.41 | 4.87 | |||||||||