Density functional: mPWLYP
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 | 13.1583 | 13.2531 | 13.4511 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 1.1070 | 1.4051 | 1.3173 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 11.8677 | 11.8696 | 11.9025 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 4.8530 | 4.5578 | 4.8299 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -2.5204 | -2.4528 | -1.9202 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | 2.5474 | 2.5289 | 2.7932 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -0.0182 | -0.1358 | -0.3118 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -2.5680 | -2.3293 | -2.7350 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -7.4908 | -7.5080 | -7.7117 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -6.1098 | -6.1880 | -6.2919 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | 0.8305 | 0.6400 | 0.5431 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 5.0184 | 3.8110 | 3.5049 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 0.0995 | 0.0868 | 0.1549 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -2.3586 | -2.3577 | -2.2100 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 2.0151 | 2.0120 | 1.9430 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 1.8686 | 1.8521 | 1.7172 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 0.1464 | 0.1599 | 0.2258 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | -0.2601 | -0.2524 | -0.2024 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -0.4900 | -0.5055 | -0.4928 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -1.4784 | -1.2496 | -1.2862 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | -0.0707 | -0.0709 | -0.0847 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -5.2131 | -5.1968 | -5.1001 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -2.0158 | -1.9474 | -1.7605 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 3.3345 | 3.3347 | 3.3729 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -2.4534 | -2.4325 | -2.2323 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -5.6931 | -5.6924 | -5.5829 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 3.3579 | 3.3462 | 3.3137 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 4.9828 | 4.7557 | 4.8258 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -1.2182 | -0.9973 | -1.0838 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.4066 | 0.4123 | 0.4282 |
| MD | 0.52 | 0.49 | 0.51 | |||||||||
| MAD | 3.19 | 3.11 | 3.11 | |||||||||
| RMSD | 4.52 | 4.46 | 4.49 | |||||||||