Density functional: PKZB
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) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | h | n2o | oh | n2 | -1 | -1 | 1 | 1 | -64.91 | 11.8933 | 13.5112 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | -2.3957 | 1.3201 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 7.3144 | 8.3366 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 6.1249 | 3.7674 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -3.1402 | -0.6037 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | 0.7991 | 3.9520 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | 0.0710 | -2.2892 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -1.2372 | -5.3274 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -6.9958 | -9.1538 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -5.3576 | -6.6523 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -2.3305 | -5.1706 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 4.0647 | -3.6466 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 0.3706 | 0.9085 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -4.6015 | -4.1145 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 8.8106 | 7.4097 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 6.2576 | 2.0691 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 2.5530 | 5.3407 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.5591 | 2.0421 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 1.6561 | -2.0454 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 1.0848 | 3.3252 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 8.4631 | 8.3543 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -1.6781 | 2.3943 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -5.4413 | -4.2230 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | -4.5894 | -4.4733 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -5.0441 | -3.9056 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -0.0121 | 0.3588 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 1.5955 | -1.0968 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 3.0638 | 0.9186 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | 0.5256 | 1.2831 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 1.9939 | 3.2985 |
| MD | 0.81 | 0.53 | |||||||||
| MAD | 3.67 | 4.04 | |||||||||
| RMSD | 4.71 | 5.01 | |||||||||