Density functional: M052X
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 | -0.9930 | -0.9923 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 2.6701 | 2.6724 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | -6.8569 | -6.8569 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | -1.7447 | -1.7470 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -4.9343 | -4.9341 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -2.8193 | -2.8236 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -0.9751 | -0.9799 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -2.5255 | -2.5179 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -1.8101 | -1.8102 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -0.5008 | -0.5014 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -1.0351 | -1.0433 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -1.6856 | -1.7784 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 1.8765 | 1.8763 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 0.7700 | 0.7700 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | -0.8641 | -0.8641 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -1.4512 | -1.4514 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 0.5871 | 0.5873 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.9135 | 0.9136 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -0.6812 | -0.6813 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 0.0057 | 0.0123 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | -0.7623 | -0.7623 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | 0.4395 | 0.4397 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 0.4225 | 0.4232 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 1.0017 | 1.0017 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 0.7117 | 0.7119 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -0.2316 | -0.2316 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | -0.3624 | -0.3625 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 0.2190 | 0.2125 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.9077 | -0.9013 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | -0.3263 | -0.3263 |
| MD | -0.73 | -0.73 | |||||||||
| MAD | 1.37 | 1.37 | |||||||||
| RMSD | 1.98 | 1.98 | |||||||||