Density functional: SOGGA11X
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(BJ) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | h | n2o | oh | n2 | -1 | -1 | 1 | 1 | -64.91 | 2.4696 | 2.8328 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 3.9455 | 4.1720 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | -2.2896 | -2.2462 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | -2.5038 | -2.4294 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -4.8939 | -3.9158 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -2.5029 | -2.0262 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.3427 | -1.6484 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -2.5156 | -2.6895 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -3.4338 | -3.6518 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -1.6716 | -1.8511 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -1.3397 | -1.5850 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -2.6264 | -4.2629 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 1.9559 | 2.0255 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 1.4071 | 1.6160 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 0.9619 | 0.8912 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -3.1179 | -3.2568 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 4.0799 | 4.1480 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 1.8852 | 1.9365 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -1.7108 | -1.6408 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 3.1903 | 3.3456 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 2.3798 | 2.3618 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | 1.3911 | 1.4847 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 2.3384 | 2.6665 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 1.7168 | 1.7621 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 1.7441 | 2.0389 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -0.3097 | -0.1461 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | -0.3506 | -0.3812 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 0.5390 | 0.4212 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | 1.3051 | 1.4091 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 2.1947 | 2.2115 |
| MD | 0.10 | 0.12 | |||||||||
| MAD | 2.14 | 2.24 | |||||||||
| RMSD | 2.38 | 2.49 | |||||||||