Density functional: PBE0
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 | 9.9421 | 10.0210 | 10.1774 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 2.0287 | 2.2769 | 2.1951 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 1.4084 | 1.4100 | 1.4364 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 1.3527 | 1.1070 | 1.3417 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -4.3441 | -4.2874 | -3.8468 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -1.4219 | -1.4264 | -1.2164 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.8243 | -1.9179 | -2.0564 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -5.3225 | -5.1229 | -5.4513 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -6.6992 | -6.7135 | -6.8725 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -5.4811 | -5.5463 | -5.6241 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -3.4769 | -3.6292 | -3.7005 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -3.6485 | -4.6315 | -4.8568 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 1.3834 | 1.3729 | 1.4279 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 2.4130 | 2.4138 | 2.5344 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | -0.4261 | -0.4286 | -0.4826 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -1.7350 | -1.7487 | -1.8529 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 1.3089 | 1.3200 | 1.3703 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 1.0411 | 1.0475 | 1.0859 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 0.6780 | 0.6651 | 0.6815 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 0.2687 | 0.4565 | 0.4176 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 0.0164 | 0.0162 | 0.0051 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -1.6560 | -1.6425 | -1.5688 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 1.6377 | 1.6944 | 1.8436 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 3.3810 | 3.3811 | 3.4118 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 1.9941 | 2.0114 | 2.1733 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -0.9680 | -0.9673 | -0.8773 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 1.6520 | 1.6423 | 1.6184 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 2.6922 | 2.5058 | 2.5711 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.7724 | -0.5910 | -0.6684 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.2678 | 0.2725 | 0.2844 |
| MD | -0.14 | -0.17 | -0.15 | |||||||||
| MAD | 2.37 | 2.41 | 2.46 | |||||||||
| RMSD | 3.20 | 3.24 | 3.30 | |||||||||