Density functional: TPSS0
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 | 1.5332 | 1.6391 | 1.9058 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | -0.7558 | -0.4226 | -0.4947 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | -2.5793 | -2.5772 | -2.5343 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 1.1759 | 0.8459 | 1.1694 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -6.4999 | -6.4239 | -5.6999 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -3.4036 | -3.4145 | -3.0031 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -0.9214 | -1.0477 | -1.2760 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -3.5695 | -3.3030 | -3.7873 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -8.9465 | -8.9657 | -9.2192 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -8.1758 | -8.2633 | -8.4002 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -7.1386 | -7.3436 | -7.4715 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -0.8570 | -2.1565 | -2.6308 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 1.1702 | 1.1561 | 1.2419 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -4.2743 | -4.2733 | -4.0767 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 8.4936 | 8.4902 | 8.4045 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 4.5614 | 4.5430 | 4.3773 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 3.9322 | 3.9472 | 4.0272 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 1.8487 | 1.8574 | 1.9185 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 0.2871 | 0.2697 | 0.3005 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 3.3388 | 3.5903 | 3.5581 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 9.2711 | 9.2709 | 9.2527 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | 1.5087 | 1.5268 | 1.6433 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -2.8939 | -2.8177 | -2.5651 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | -6.0801 | -6.0798 | -6.0306 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -3.8165 | -3.7932 | -3.5276 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | 1.8057 | 1.8066 | 1.9538 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | -0.9889 | -1.0020 | -1.0397 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | -0.3955 | -0.6451 | -0.5706 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | 1.4901 | 1.7329 | 1.6396 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 2.0835 | 2.0899 | 2.1087 |
| MD | -0.63 | -0.66 | -0.63 | |||||||||
| MAD | 3.46 | 3.51 | 3.53 | |||||||||
| RMSD | 4.39 | 4.42 | 4.41 | |||||||||