Density functional: τHCTHhyb
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 | 11.5062 | 11.6406 | 11.8978 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 3.6788 | 4.1004 | 3.9126 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 5.9471 | 5.9498 | 5.9935 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 1.3014 | 0.8840 | 1.4244 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -4.4451 | -4.3468 | -3.2610 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -0.8491 | -0.8275 | -0.2226 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -0.7750 | -0.9115 | -1.0873 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -4.1837 | -3.8447 | -4.3595 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -5.6199 | -5.6441 | -5.8347 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -3.5635 | -3.6742 | -3.7396 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -0.6022 | -0.8247 | -0.8281 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -0.6253 | -2.0126 | -2.3293 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 1.7583 | 1.7408 | 1.8341 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 0.9696 | 0.9710 | 1.2038 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | -0.4024 | -0.4067 | -0.4721 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -1.6009 | -1.6240 | -1.7347 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 1.1985 | 1.2173 | 1.2627 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.4520 | 0.4629 | 0.5008 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -0.6313 | -0.6530 | -0.5309 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -0.2852 | 0.0120 | -0.1457 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | -0.9931 | -0.9934 | -1.0121 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -0.3702 | -0.3474 | -0.2835 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 1.1308 | 1.2262 | 1.4947 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 1.9611 | 1.9614 | 2.0083 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 0.6979 | 0.7271 | 1.0264 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -0.9915 | -0.9905 | -0.8045 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 0.1653 | 0.1489 | 0.1392 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 1.6490 | 1.3542 | 1.5476 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.7372 | -0.4509 | -0.6465 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.7465 | 0.7544 | 0.7619 |
| MD | 0.22 | 0.19 | 0.26 | |||||||||
| MAD | 1.99 | 2.02 | 2.08 | |||||||||
| RMSD | 3.09 | 3.13 | 3.18 | |||||||||