Density functional: PW91
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 | 21.7668 | 21.9092 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 3.6573 | 3.7661 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 13.9761 | 13.9926 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 5.7114 | 5.6843 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -2.0642 | -1.7977 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | 2.8547 | 2.9461 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -0.8174 | -0.9752 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -5.1877 | -5.2629 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -7.8873 | -8.0034 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -6.9456 | -7.0413 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -0.7412 | -0.9058 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -1.5878 | -2.4281 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 0.1445 | 0.1711 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 3.3379 | 3.4056 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | -3.0156 | -3.0535 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -2.0566 | -2.1389 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | -0.9590 | -0.9146 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | -0.5279 | -0.4961 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 1.2814 | 1.2666 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -2.6361 | -2.5233 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | -4.8192 | -4.8256 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -5.0931 | -5.0292 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 1.6543 | 1.7788 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 7.1397 | 7.1582 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 2.4581 | 2.5629 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -3.8017 | -3.7526 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 3.0864 | 3.0599 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 4.7634 | 4.6686 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -2.1082 | -2.0273 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | -0.4312 | -0.4185 |
| MD | 0.71 | 0.69 | |||||||||
| MAD | 4.08 | 4.13 | |||||||||
| RMSD | 5.95 | 5.99 | |||||||||