Density functional: DSD-PBEB95
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 | 4.6635 | 4.8193 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 2.4827 | 2.5819 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | -0.3182 | -0.2992 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | -1.1199 | -1.0902 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -3.8947 | -3.4888 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -2.0940 | -1.8672 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.0916 | -1.2248 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -2.1038 | -2.1805 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | 1.1720 | 1.0755 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -0.1041 | -0.1835 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | 0.6137 | 0.5061 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -0.2230 | -0.9182 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | -0.0514 | -0.0215 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 0.6775 | 0.7685 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | -0.2433 | -0.2748 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -1.5132 | -1.5750 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 1.2699 | 1.3002 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.9093 | 0.9322 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -0.8357 | -0.8065 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 1.1567 | 1.2254 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 0.5892 | 0.5812 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | 1.2782 | 1.3200 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 1.2735 | 1.4161 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 0.2250 | 0.2451 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 0.8881 | 1.0164 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | 0.4525 | 0.5235 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | -0.4667 | -0.4804 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | -0.3535 | -0.4056 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | 0.2474 | 0.2932 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.3606 | 0.3680 |
| MD | 0.13 | 0.14 | |||||||||
| MAD | 1.09 | 1.13 | |||||||||
| RMSD | 1.51 | 1.52 | |||||||||