Density functional: mPW1PW91
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 | 7.8295 | 7.9534 | 8.1986 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 1.0137 | 1.4030 | 1.2604 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 0.2679 | 0.2704 | 0.3121 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 1.3739 | 0.9885 | 1.3943 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -4.4000 | -4.3103 | -3.5444 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -1.5917 | -1.5871 | -1.2149 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.7604 | -1.8987 | -2.0981 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -5.0666 | -4.7549 | -5.2621 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -6.5543 | -6.5767 | -6.8044 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -5.3275 | -5.4297 | -5.5339 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -3.5651 | -3.7903 | -3.8691 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -2.1993 | -3.6272 | -3.9621 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 1.3652 | 1.3489 | 1.4353 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 1.2103 | 1.2116 | 1.4099 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 0.8914 | 0.8875 | 0.8101 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -0.5055 | -0.5269 | -0.6704 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 1.3969 | 1.4143 | 1.4805 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 1.0593 | 1.0693 | 1.1212 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 0.7048 | 0.6847 | 0.7395 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 0.4874 | 0.7737 | 0.6855 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 1.2754 | 1.2751 | 1.2571 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -1.6227 | -1.6016 | -1.5054 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 0.7104 | 0.7990 | 1.0345 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 2.1182 | 2.1185 | 2.1659 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 0.8723 | 0.8994 | 1.1595 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -0.9079 | -0.9069 | -0.7560 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 1.6209 | 1.6056 | 1.5785 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 2.5303 | 2.2463 | 2.3735 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.5718 | -0.2957 | -0.4357 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.3376 | 0.3450 | 0.3593 |
| MD | -0.23 | -0.27 | -0.23 | |||||||||
| MAD | 2.04 | 2.09 | 2.15 | |||||||||
| RMSD | 2.78 | 2.84 | 2.91 | |||||||||