Density functional: MN12L
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(BJ) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | h | n2o | oh | n2 | -1 | -1 | 1 | 1 | -64.91 | 1.3779 | 1.4205 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 2.2350 | 2.2597 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 4.5033 | 4.5081 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | -0.4617 | -0.4490 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -11.0258 | -10.8944 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -7.0837 | -7.0604 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -0.4366 | -0.4712 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -1.0053 | -1.0127 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -4.3705 | -4.3928 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | 1.3946 | 1.3762 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -0.8394 | -0.8660 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -0.0681 | -0.2913 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 5.9738 | 5.9819 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 0.6046 | 0.6289 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 3.3702 | 3.3631 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -0.4944 | -0.5082 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 3.8646 | 3.8713 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 2.1384 | 2.1434 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 0.1102 | 0.1206 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 2.1655 | 2.1819 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 2.3230 | 2.3210 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | 0.7491 | 0.7581 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -0.2410 | -0.2029 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | -0.2647 | -0.2598 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 0.0171 | 0.0513 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | 0.8693 | 0.8887 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 4.3728 | 4.3701 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 6.0720 | 6.0595 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | 0.0271 | 0.0385 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 1.7262 | 1.7279 |
| MD | 0.59 | 0.59 | |||||||||
| MAD | 2.34 | 2.35 | |||||||||
| RMSD | 3.46 | 3.45 | |||||||||