Density functional: M062X
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 | 0.6196 | 0.6197 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 2.8445 | 2.8448 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | -2.4333 | -2.4333 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | -0.5459 | -0.5462 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -5.7992 | -5.7992 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -3.4697 | -3.4728 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.0784 | -1.0792 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -3.1340 | -3.1330 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -0.9285 | -0.9286 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | 0.5464 | 0.5464 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -0.6876 | -0.6889 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -1.4888 | -1.5138 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 2.2169 | 2.2169 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -0.2305 | -0.2305 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 0.1404 | 0.1404 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -0.7554 | -0.7554 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 0.8959 | 0.8959 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 1.0378 | 1.0378 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -0.9859 | -0.9859 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 0.4059 | 0.4070 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 1.0292 | 1.0292 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | 0.1129 | 0.1129 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -0.0706 | -0.0705 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 0.6325 | 0.6325 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -0.1368 | -0.1368 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -0.8630 | -0.8630 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | -1.0401 | -1.0401 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | -0.5502 | -0.5513 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.6319 | -0.6308 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | -0.1419 | -0.1419 |
| MD | -0.48 | -0.48 | |||||||||
| MAD | 1.18 | 1.18 | |||||||||
| RMSD | 1.71 | 1.71 | |||||||||