Density functional: HCTH
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 | 20.9018 | 21.1295 | 22.4828 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | -0.5930 | 0.1215 | 0.4251 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 7.1187 | 7.1233 | 7.3378 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 3.6899 | 2.9826 | 4.3578 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -2.2185 | -2.0517 | 2.4141 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | 1.0611 | 1.1045 | 5.1530 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.3927 | -1.6208 | -2.6003 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -4.5311 | -3.9641 | -5.5255 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -6.7529 | -6.7940 | -7.7342 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -6.2532 | -6.4408 | -7.0421 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -0.9876 | -1.3591 | -1.6956 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 2.1844 | -0.0813 | -2.8888 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 0.2051 | 0.1755 | 0.5377 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 0.0735 | 0.0758 | 1.2149 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | -0.2791 | -0.2864 | -0.6115 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 1.2422 | 1.2030 | 0.6242 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | -1.5213 | -1.4894 | -1.2357 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | -0.8997 | -0.8812 | -0.6761 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 1.3157 | 1.2788 | 1.8391 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -3.4597 | -2.9602 | -3.0403 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | -2.6246 | -2.6251 | -2.7175 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -1.0528 | -1.0142 | -0.6646 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -2.5832 | -2.4217 | -0.8834 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | -0.1993 | -0.1988 | 0.0304 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -1.3205 | -1.2710 | 0.2551 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | 0.2728 | 0.2746 | 1.1844 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | -0.2610 | -0.2888 | -0.3641 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 1.6775 | 1.1820 | 1.4405 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -2.5601 | -2.0790 | -2.3642 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | -0.6216 | -0.6082 | -0.5595 |
| MD | -0.01 | -0.06 | 0.29 | |||||||||
| MAD | 2.66 | 2.50 | 3.00 | |||||||||
| RMSD | 4.71 | 4.68 | 5.18 | |||||||||