Density functional: X3LYP
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 | 3.1847 | 3.2945 | 3.5984 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | -0.2950 | 0.0497 | -0.0328 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 0.7571 | 0.7594 | 0.8067 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 1.0045 | 0.6630 | 1.0733 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -4.6109 | -4.5583 | -3.5423 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -1.2822 | -1.3009 | -0.7695 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -0.9620 | -1.1625 | -1.3161 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -3.0875 | -2.8254 | -3.2928 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -7.1049 | -7.1274 | -7.3610 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -5.5438 | -5.6368 | -5.7548 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -2.1277 | -2.4003 | -2.4206 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 2.5990 | 1.0164 | 0.7257 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 1.2650 | 1.2459 | 1.3441 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -2.9458 | -2.9447 | -2.7113 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 3.7999 | 3.7955 | 3.7167 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 2.1394 | 2.1153 | 1.9750 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 1.6605 | 1.6802 | 1.7417 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.9228 | 0.9341 | 0.9837 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -0.8064 | -0.8294 | -0.7363 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 0.6533 | 0.9938 | 0.8399 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 3.4101 | 3.4099 | 3.3896 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -2.2917 | -2.2678 | -2.1794 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -1.9950 | -1.8962 | -1.6250 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 0.1422 | 0.1425 | 0.1944 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -2.7565 | -2.7264 | -2.4246 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -3.0880 | -3.0872 | -2.9057 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 1.9999 | 1.9827 | 1.9622 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 3.0070 | 2.6690 | 2.8640 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.2694 | 0.0597 | -0.1438 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.7377 | 0.7461 | 0.7580 |
| MD | -0.40 | -0.44 | -0.37 | |||||||||
| MAD | 2.21 | 2.14 | 2.11 | |||||||||
| RMSD | 2.73 | 2.69 | 2.66 | |||||||||