Density functional: MPWKCIS1K
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 | -0.2358 | -0.0912 | 0.1733 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | -2.1337 | -1.6797 | -1.8847 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | -9.6261 | -9.6232 | -9.5774 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | -1.3631 | -1.8126 | -1.2573 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -4.5737 | -4.4679 | -3.4087 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -2.7563 | -2.7327 | -2.1709 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -2.6902 | -2.8373 | -3.0245 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -5.2549 | -4.8897 | -5.4448 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -7.2701 | -7.2962 | -7.5045 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -5.5458 | -5.6650 | -5.7385 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -5.7460 | -5.9858 | -6.0013 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -3.3101 | -4.8052 | -5.1164 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 2.1737 | 2.1548 | 2.2524 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 0.9596 | 0.9611 | 1.1993 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 1.3858 | 1.3812 | 1.3098 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -0.8494 | -0.8742 | -0.9968 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 2.2351 | 2.2554 | 2.3066 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 1.9171 | 1.9288 | 1.9712 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 0.1103 | 0.0869 | 0.2025 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 1.2658 | 1.5860 | 1.4253 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 2.9150 | 2.9147 | 2.8949 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -0.1968 | -0.1723 | -0.0995 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 0.1913 | 0.2940 | 0.5649 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 1.0362 | 1.0365 | 1.0863 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 0.6774 | 0.7088 | 1.0142 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -0.0765 | -0.0754 | 0.1131 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 1.2593 | 1.2416 | 1.2288 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 2.2286 | 1.9111 | 2.1101 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.6513 | -0.3429 | -0.5459 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.3180 | 0.3266 | 0.3354 |
| MD | -1.12 | -1.15 | -1.09 | |||||||||
| MAD | 2.37 | 2.40 | 2.43 | |||||||||
| RMSD | 3.30 | 3.35 | 3.37 | |||||||||