Density functional: N12
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) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | h | n2o | oh | n2 | -1 | -1 | 1 | 1 | -64.91 | 17.8580 | 18.0559 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 3.6218 | 4.2433 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 6.4107 | 6.4148 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 4.4960 | 3.8807 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -2.0539 | -1.9094 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | 2.7369 | 2.7663 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -2.2268 | -2.4331 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -6.1630 | -5.6651 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -9.1009 | -9.1367 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -6.6055 | -6.7687 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -0.7749 | -1.1112 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -1.1693 | -3.2724 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 2.3674 | 2.3416 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 5.9830 | 5.9850 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | -2.6145 | -2.6207 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -2.4446 | -2.4787 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | -0.1698 | -0.1420 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.1300 | 0.1460 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 3.5383 | 3.5063 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -1.6312 | -1.1879 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | -4.8318 | -4.8322 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | 2.2380 | 2.2716 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 3.7622 | 3.9030 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 0.1967 | 0.1971 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 4.9526 | 4.9957 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | 5.7863 | 5.7879 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | -2.4645 | -2.4888 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | -1.0031 | -1.4429 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -1.7612 | -1.3339 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | -0.2998 | -0.2880 |
| MD | 0.63 | 0.58 | |||||||||
| MAD | 3.65 | 3.72 | |||||||||
| RMSD | 5.02 | 5.07 | |||||||||