Density functional: TPSSh
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 | 8.1076 | 8.2132 | 8.4244 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 0.4077 | 0.7399 | 0.6302 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 5.0791 | 5.0813 | 5.1168 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 3.8088 | 3.4798 | 3.7956 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -5.5340 | -5.4589 | -4.8622 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -1.4864 | -1.5104 | -1.2147 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -0.1419 | -0.2738 | -0.4516 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -3.1201 | -2.8541 | -3.2957 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -9.0006 | -9.0198 | -9.2321 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -8.6286 | -8.7158 | -8.8197 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -5.3551 | -5.5685 | -5.6522 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 0.9326 | -0.4084 | -0.6771 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 0.3265 | 0.3124 | 0.3863 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -4.3405 | -4.3394 | -4.1770 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 8.0686 | 8.0652 | 7.9932 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 4.9245 | 4.9061 | 4.7677 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 3.1441 | 3.1591 | 3.2255 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 1.1062 | 1.1148 | 1.1657 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 0.5841 | 0.5667 | 0.5907 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 2.2832 | 2.5383 | 2.4805 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 7.6917 | 7.6915 | 7.6764 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | 0.0641 | 0.0823 | 0.1796 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -3.1804 | -3.1041 | -2.9046 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | -4.9986 | -4.9984 | -4.9573 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -4.0068 | -3.9835 | -3.7663 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | 0.6582 | 0.6590 | 0.7803 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | -0.5459 | -0.5590 | -0.5902 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 0.3149 | 0.0617 | 0.1548 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | 1.1771 | 1.4235 | 1.3148 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 2.0379 | 2.0443 | 2.0598 |
| MD | 0.01 | -0.02 | 0.00 | |||||||||
| MAD | 3.37 | 3.36 | 3.38 | |||||||||
| RMSD | 4.38 | 4.39 | 4.39 | |||||||||