Density functional: M05
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 | 13.8121 | 13.8621 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | -0.0854 | 0.0717 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | -8.1169 | -8.1158 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | -2.3191 | -2.4745 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -3.8177 | -3.7815 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -1.2139 | -1.2107 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.4211 | -1.4775 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -2.4998 | -2.3699 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -4.4817 | -4.4907 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -3.1196 | -3.1608 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -5.2312 | -5.3234 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -2.3183 | -2.9298 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 2.0645 | 2.0579 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 0.2849 | 0.2854 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 1.6169 | 1.6154 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 0.8344 | 0.8257 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 0.7826 | 0.7896 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | -0.0394 | -0.0353 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 1.1193 | 1.1111 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -0.8334 | -0.7164 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 1.0025 | 1.0024 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | 0.0095 | 0.0181 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -1.5517 | -1.5160 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | -0.8539 | -0.8538 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -1.0802 | -1.0693 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | 1.1388 | 1.1392 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 0.5777 | 0.5715 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 2.1937 | 2.0776 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.7941 | -0.6811 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.8220 | 0.8249 |
| MD | -0.45 | -0.47 | |||||||||
| MAD | 2.20 | 2.22 | |||||||||
| RMSD | 3.52 | 3.55 | |||||||||