Density functional: LC-ωhPBE
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 | 5.1441 | 5.2675 | 5.4309 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 1.6303 | 2.0142 | 1.8201 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 2.5393 | 2.5418 | 2.5736 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 0.2307 | -0.1494 | 0.2530 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -2.5068 | -2.4151 | -1.8250 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -1.3220 | -1.2707 | -1.0245 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -3.0336 | -3.1513 | -3.2941 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -5.1787 | -4.8850 | -5.3247 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -4.2999 | -4.3223 | -4.4907 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -3.8786 | -3.9803 | -4.0361 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -5.4635 | -5.6598 | -5.6951 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -5.0777 | -6.3114 | -6.4556 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 1.7164 | 1.7006 | 1.7708 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 1.0604 | 1.0616 | 1.2169 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | -1.1552 | -1.1592 | -1.2173 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -1.3287 | -1.3502 | -1.4541 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 0.1735 | 0.1911 | 0.2369 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.7376 | 0.7477 | 0.7846 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -0.2684 | -0.2886 | -0.2372 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -0.4366 | -0.1797 | -0.2860 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | -1.9384 | -1.9387 | -1.9526 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -3.1094 | -3.0882 | -3.0208 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 1.0907 | 1.1783 | 1.3439 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 4.4281 | 4.4284 | 4.4650 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 0.9044 | 0.9314 | 1.1291 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -3.3678 | -3.3668 | -3.2481 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 2.1967 | 2.1814 | 2.1650 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 2.8068 | 2.5521 | 2.6879 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -1.1742 | -0.9274 | -1.0706 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | -0.5641 | -0.5566 | -0.5477 |
| MD | -0.65 | -0.67 | -0.64 | |||||||||
| MAD | 2.29 | 2.33 | 2.37 | |||||||||
| RMSD | 2.81 | 2.90 | 2.96 | |||||||||