Density functional: XLYP
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 | 10.7495 | 11.0029 | 11.6139 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | -0.0762 | 0.6784 | 0.4514 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 10.5814 | 10.5871 | 10.6875 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 4.8866 | 4.1398 | 5.1530 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -2.3360 | -2.1945 | 0.1771 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | 2.4746 | 2.6616 | 4.1650 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | 0.0550 | -0.2543 | -0.6262 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -1.9109 | -1.4733 | -2.3504 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -6.7755 | -6.8302 | -7.2709 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -5.4545 | -5.6680 | -5.8596 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | 1.1353 | 0.6986 | 0.6539 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 6.9611 | 4.5163 | 3.5506 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 0.0019 | -0.0370 | 0.1727 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -3.8329 | -3.8303 | -3.3011 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 3.8153 | 3.8045 | 3.6535 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 3.1516 | 3.0916 | 2.8419 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 0.6637 | 0.7129 | 0.8116 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | -0.0990 | -0.0713 | 0.0139 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -0.6813 | -0.7387 | -0.4592 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -0.8543 | -0.2964 | -0.5577 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 1.8521 | 1.8515 | 1.8081 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -5.0473 | -4.9879 | -4.8466 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -3.0998 | -2.8774 | -2.2828 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 1.8857 | 1.8863 | 1.9947 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -3.7626 | -3.6915 | -3.0200 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -5.7186 | -5.7166 | -5.2958 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 3.3358 | 3.2927 | 3.2759 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 4.8539 | 4.3021 | 4.6452 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.7553 | -0.2251 | -0.5716 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.7627 | 0.7843 | 0.7978 |
| MD | 0.56 | 0.50 | 0.67 | |||||||||
| MAD | 3.25 | 3.10 | 3.10 | |||||||||
| RMSD | 4.31 | 4.17 | 4.24 | |||||||||