Density functional: OPBE
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 | 24.1062 | 24.9117 | 25.7047 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | -0.1618 | 1.8173 | 1.1029 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 7.9949 | 8.0208 | 8.1955 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 5.4282 | 3.4840 | 5.1204 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -2.0212 | -1.4178 | 0.7645 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | 1.3089 | 2.1752 | 3.4498 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.8351 | -2.4841 | -3.3737 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -7.1609 | -6.6354 | -8.3772 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -8.0893 | -8.3224 | -9.5379 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -7.2326 | -7.8966 | -8.4039 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -2.4768 | -3.5204 | -4.0545 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -1.0484 | -5.8745 | -7.5795 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 0.4506 | 0.4065 | 0.7966 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 2.7326 | 2.7441 | 3.5533 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | -1.0756 | -1.1242 | -1.5567 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 0.1053 | -0.1923 | -0.9235 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | -1.1809 | -0.9320 | -0.6333 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | -0.6824 | -0.5600 | -0.2858 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 2.8379 | 2.5518 | 2.6298 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -2.8475 | -1.7348 | -1.8477 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | -2.2520 | -2.2545 | -2.3296 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -1.7179 | -1.4230 | -0.9205 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -1.0994 | -0.4428 | 0.3307 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 1.6026 | 1.6053 | 1.8340 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 1.0448 | 1.3084 | 2.2974 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | 1.1300 | 1.1388 | 1.7193 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 0.5287 | 0.3066 | 0.2059 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 2.1953 | 1.1094 | 1.4203 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -2.1651 | -1.1749 | -1.5619 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | -0.4985 | -0.3720 | -0.3475 |
| MD | 0.26 | 0.17 | 0.25 | |||||||||
| MAD | 3.17 | 3.26 | 3.70 | |||||||||
| RMSD | 5.51 | 5.69 | 6.15 | |||||||||