Density functional: MPW1KCIS
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) | D3(BJ) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | h | n2o | oh | n2 | -1 | -1 | 1 | 1 | -64.91 | 11.6955 | 11.8839 | 12.3413 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | -0.8129 | -0.2215 | -0.4173 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 3.0992 | 3.1031 | 3.1781 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 3.0923 | 2.5068 | 3.2829 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -2.1402 | -2.0021 | -0.2730 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | 0.9475 | 0.9816 | 2.1496 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.6188 | -1.8079 | -2.1345 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -4.9291 | -4.4600 | -5.2535 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -7.7430 | -7.7770 | -8.1154 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -6.5766 | -6.7319 | -6.8813 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -2.5031 | -2.8111 | -2.8755 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -0.5577 | -2.4452 | -3.1790 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 0.8108 | 0.7863 | 0.9378 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 1.8400 | 1.8420 | 2.2337 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | -0.9970 | -1.0029 | -1.1185 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -1.0006 | -1.0330 | -1.2343 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 0.0036 | 0.0300 | 0.1158 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.3472 | 0.3625 | 0.4326 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 0.8395 | 0.8090 | 0.9994 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -1.5762 | -1.1624 | -1.3454 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | -1.5941 | -1.5945 | -1.6268 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -3.6072 | -3.5753 | -3.4547 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -0.0124 | 0.1213 | 0.5954 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 4.5978 | 4.5982 | 4.6790 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 1.0203 | 1.0613 | 1.5714 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -2.7578 | -2.7563 | -2.4453 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 2.7148 | 2.6918 | 2.6684 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 4.2947 | 3.8842 | 4.1296 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -1.9234 | -1.5249 | -1.7780 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | -0.3436 | -0.3324 | -0.3168 |
| MD | -0.18 | -0.22 | -0.10 | |||||||||
| MAD | 2.53 | 2.53 | 2.73 | |||||||||
| RMSD | 3.57 | 3.57 | 3.77 | |||||||||