Density functional: PBE
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 | 22.5152 | 22.5803 | 22.7983 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 3.7094 | 3.9147 | 3.9172 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 14.1987 | 14.2001 | 14.2327 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 5.7721 | 5.5688 | 5.7443 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -1.8671 | -1.8218 | -1.3028 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | 2.9255 | 2.8908 | 3.2066 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -0.7837 | -0.8765 | -1.0687 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -5.0761 | -4.9107 | -5.2496 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -7.4897 | -7.5016 | -7.7114 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -6.6190 | -6.6728 | -6.8011 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -0.3870 | -0.5364 | -0.6678 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -1.5178 | -2.4660 | -2.9306 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 0.0934 | 0.0845 | 0.1481 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 3.5934 | 3.5941 | 3.7381 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | -3.0957 | -3.0978 | -3.1683 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -2.2172 | -2.2286 | -2.3706 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | -0.8785 | -0.8692 | -0.7978 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | -0.4833 | -0.4779 | -0.4246 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 1.3762 | 1.3654 | 1.3676 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -2.5883 | -2.4209 | -2.4007 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | -4.7284 | -4.7285 | -4.7420 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -5.0306 | -5.0193 | -4.9151 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 1.7057 | 1.7534 | 1.9558 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 7.2378 | 7.2379 | 7.2757 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 2.6417 | 2.6562 | 2.8583 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -3.6444 | -3.6438 | -3.5376 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 3.1243 | 3.1162 | 3.0788 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 4.8341 | 4.6680 | 4.6817 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -2.1050 | -1.9431 | -1.9761 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | -0.3952 | -0.3913 | -0.3732 |
| MD | 0.83 | 0.80 | 0.82 | |||||||||
| MAD | 4.09 | 4.11 | 4.18 | |||||||||
| RMSD | 6.04 | 6.05 | 6.12 | |||||||||