Density functional: MPWB1K
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 | 1.4178 | 1.5051 | 1.5564 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 2.8176 | 3.0915 | 2.9044 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | -6.1711 | -6.1693 | -6.1549 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | -2.3612 | -2.6324 | -2.3385 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -5.9173 | -5.8533 | -5.5523 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -3.8518 | -3.8376 | -3.7343 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -2.1264 | -2.2142 | -2.2477 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -3.6280 | -3.4107 | -3.6815 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -4.4927 | -4.5084 | -4.5765 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -2.8693 | -2.9413 | -2.9386 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -2.3102 | -2.4534 | -2.4130 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -2.7169 | -3.6027 | -3.4162 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 2.4544 | 2.4430 | 2.4804 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 1.1541 | 1.1550 | 1.2309 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 1.2454 | 1.2426 | 1.2183 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -1.9467 | -1.9617 | -2.0004 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 3.1920 | 3.2043 | 3.2187 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 2.0973 | 2.1044 | 2.1173 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -0.7926 | -0.8067 | -0.7695 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 2.3909 | 2.5830 | 2.4568 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 2.6457 | 2.6455 | 2.6390 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | 2.9833 | 2.9981 | 3.0201 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 1.6830 | 1.7449 | 1.8053 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | -1.0467 | -1.0465 | -1.0297 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 1.3287 | 1.3477 | 1.4378 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | 2.2008 | 2.2015 | 2.2606 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | -1.8551 | -1.8658 | -1.8676 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | -1.0540 | -1.2445 | -1.1056 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | 0.2936 | 0.4786 | 0.3395 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 1.0947 | 1.0999 | 1.1015 |
| MD | -0.47 | -0.49 | -0.47 | |||||||||
| MAD | 2.40 | 2.48 | 2.45 | |||||||||
| RMSD | 2.76 | 2.82 | 2.79 | |||||||||