Density functional: revPBE
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 | 17.5258 | 17.8434 | 18.2958 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 0.7382 | 1.6673 | 1.3247 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 11.1314 | 11.1388 | 11.2253 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 6.0519 | 5.1329 | 5.9352 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -1.7482 | -1.5615 | -0.3139 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | 2.5034 | 2.7680 | 3.3962 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -0.5813 | -0.9332 | -1.3456 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -3.8199 | -3.3165 | -4.3569 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -6.0933 | -6.1631 | -6.7383 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -5.1401 | -5.4070 | -5.6669 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | 0.0316 | -0.4800 | -0.7339 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 2.7138 | -0.0955 | -0.7833 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | -0.0135 | -0.0596 | 0.1415 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 0.2841 | 0.2874 | 0.6747 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 1.2748 | 1.2610 | 1.0623 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 0.9648 | 0.8876 | 0.5124 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 0.3100 | 0.3734 | 0.5499 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | -0.0984 | -0.0632 | 0.0754 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 1.2489 | 1.1750 | 1.1871 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -1.1633 | -0.5216 | -0.6578 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 0.0719 | 0.0712 | 0.0349 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -4.1447 | -4.0683 | -3.7987 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -1.0060 | -0.7308 | -0.3237 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 3.1699 | 3.1707 | 3.2763 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -0.3897 | -0.3000 | 0.2016 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -2.8858 | -2.8833 | -2.6016 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 2.7208 | 2.6651 | 2.5819 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 4.1941 | 3.5601 | 3.7896 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -1.0649 | -0.4584 | -0.7332 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.4084 | 0.4366 | 0.4745 |
| MD | 0.91 | 0.85 | 0.89 | |||||||||
| MAD | 2.78 | 2.65 | 2.76 | |||||||||
| RMSD | 4.59 | 4.55 | 4.71 | |||||||||