Density functional: PW6B95
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 | 5.6620 | 5.7331 | 5.7869 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 2.6509 | 2.8741 | 2.7318 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 0.3819 | 0.3833 | 0.3966 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 0.1298 | -0.0912 | 0.1423 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -4.3805 | -4.3285 | -4.0725 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -1.6762 | -1.6665 | -1.5751 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.4310 | -1.5038 | -1.5447 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -2.5942 | -2.4133 | -2.6448 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -4.7824 | -4.7953 | -4.8623 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -3.4698 | -3.5284 | -3.5359 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -0.5951 | -0.7139 | -0.6960 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 0.1787 | -0.5728 | -0.4661 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 1.5087 | 1.4994 | 1.5320 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -0.0481 | -0.0474 | 0.0196 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 1.4584 | 1.4561 | 1.4326 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -0.9198 | -0.9320 | -0.9718 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 2.3782 | 2.3882 | 2.4044 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 1.3047 | 1.3105 | 1.3242 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -0.9679 | -0.9794 | -0.9523 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 1.1756 | 1.3336 | 1.2411 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 1.6373 | 1.6371 | 1.6312 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | 0.6733 | 0.6854 | 0.7098 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 0.5207 | 0.5712 | 0.6301 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 0.2365 | 0.2366 | 0.2520 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 0.1206 | 0.1361 | 0.2176 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -0.2846 | -0.2840 | -0.2325 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | -0.7260 | -0.7347 | -0.7389 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 0.4766 | 0.3199 | 0.4244 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.1291 | 0.0231 | -0.0830 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 1.0735 | 1.0777 | 1.0802 |
| MD | -0.01 | -0.03 | -0.01 | |||||||||
| MAD | 1.45 | 1.48 | 1.48 | |||||||||
| RMSD | 2.05 | 2.07 | 2.06 | |||||||||