Density functional: O3LYP
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 | 17.7589 | 17.9081 | 18.1706 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 1.6186 | 2.0870 | 1.8659 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 5.6000 | 5.6030 | 5.6485 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 2.1197 | 1.6560 | 2.2315 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -3.7815 | -3.6725 | -2.5883 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -0.1466 | -0.1229 | 0.4010 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.7917 | -1.9458 | -2.1253 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -6.7407 | -6.3632 | -6.9240 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -10.3340 | -10.3610 | -10.5644 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -9.0806 | -9.2036 | -9.2701 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -3.5551 | -3.8064 | -3.8078 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -3.1063 | -4.6835 | -4.9500 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 1.2041 | 1.1846 | 1.2830 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 2.0949 | 2.0964 | 2.3352 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | -2.6033 | -2.6080 | -2.6777 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -1.0888 | -1.1145 | -1.2328 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | -1.5145 | -1.4935 | -1.4449 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | -0.5020 | -0.4899 | -0.4493 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 1.0061 | 0.9820 | 1.1024 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -3.1732 | -2.8403 | -3.0161 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | -4.1594 | -4.1597 | -4.1793 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -2.3068 | -2.2814 | -2.2124 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -0.1616 | -0.0555 | 0.2125 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 3.3856 | 3.3859 | 3.4352 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 0.9239 | 0.9564 | 1.2612 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -1.2906 | -1.2894 | -1.1000 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 1.0584 | 1.0401 | 1.0291 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 2.7171 | 2.3869 | 2.6004 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -2.6713 | -2.3504 | -2.5669 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | -1.0125 | -1.0037 | -0.9956 |
| MD | -0.65 | -0.69 | -0.62 | |||||||||
| MAD | 3.28 | 3.30 | 3.39 | |||||||||
| RMSD | 4.86 | 4.90 | 4.99 | |||||||||