Density functional: B2GPPLYP
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 | 3.0805 | 3.1431 | 3.2417 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 0.1366 | 0.3329 | 0.2351 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | -2.9557 | -2.9544 | -2.9364 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | -1.2349 | -1.4293 | -1.1930 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -3.7525 | -3.7067 | -3.2928 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -1.6114 | -1.6014 | -1.3757 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.1080 | -1.1712 | -1.2407 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -2.6332 | -2.4764 | -2.7066 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -0.4476 | -0.4589 | -0.5404 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -1.8357 | -1.8873 | -1.9119 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -1.0485 | -1.1515 | -1.1500 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 0.6014 | -0.0376 | -0.1186 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | -0.2955 | -0.3037 | -0.2645 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -0.8141 | -0.8134 | -0.7192 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 0.6851 | 0.6831 | 0.6550 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 0.3392 | 0.3284 | 0.2807 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 0.3459 | 0.3547 | 0.3743 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.5173 | 0.5224 | 0.5388 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -0.4749 | -0.4850 | -0.4385 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 0.2710 | 0.4089 | 0.3347 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 1.1115 | 1.1113 | 1.1035 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -0.4073 | -0.3967 | -0.3687 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -0.2742 | -0.2298 | -0.1262 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 0.0582 | 0.0583 | 0.0780 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -0.7675 | -0.7539 | -0.6342 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -0.8722 | -0.8717 | -0.7972 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 0.9429 | 0.9352 | 0.9307 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 1.0178 | 0.8810 | 0.9703 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.2463 | -0.1135 | -0.2041 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | -0.1714 | -0.1677 | -0.1645 |
| MD | -0.39 | -0.41 | -0.38 | |||||||||
| MAD | 1.00 | 0.99 | 0.96 | |||||||||
| RMSD | 1.37 | 1.37 | 1.34 | |||||||||