Density functional: PBEhPBE
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 | 22.0993 | 22.2146 | 22.3539 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 3.4617 | 3.8237 | 3.6122 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 14.0058 | 14.0081 | 14.0354 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 5.9836 | 5.6253 | 6.0611 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -1.6086 | -1.5242 | -0.8351 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | 3.2305 | 3.2489 | 3.5498 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -0.7690 | -0.8855 | -0.9737 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -4.7975 | -4.5081 | -4.8996 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -7.1619 | -7.1827 | -7.2994 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -6.4581 | -6.5531 | -6.5711 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -0.2630 | -0.4529 | -0.4148 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -0.9760 | -2.1563 | -2.1526 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | -0.0205 | -0.0355 | 0.0283 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 3.3332 | 3.3344 | 3.4824 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | -2.6799 | -2.6835 | -2.7243 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -1.9306 | -1.9504 | -2.0161 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | -0.7493 | -0.7332 | -0.7082 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | -0.3776 | -0.3682 | -0.3464 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 1.4027 | 1.3840 | 1.4663 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -2.4210 | -2.1666 | -2.3272 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | -4.3338 | -4.3340 | -4.3459 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -5.0951 | -5.0755 | -5.0395 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 1.5664 | 1.6482 | 1.7992 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 7.0156 | 7.0159 | 7.0456 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 2.4393 | 2.4644 | 2.6489 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -3.6824 | -3.6815 | -3.5633 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 3.2137 | 3.1996 | 3.1968 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 4.8854 | 4.6331 | 4.8159 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -2.0434 | -1.7984 | -1.9808 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | -0.3718 | -0.3649 | -0.3618 |
| MD | 0.90 | 0.87 | 0.92 | |||||||||
| MAD | 3.95 | 3.97 | 4.02 | |||||||||
| RMSD | 5.91 | 5.92 | 5.98 | |||||||||