Density functional: PBEh1PBE
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 | 9.6108 | 9.6977 | 9.8204 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | 1.8391 | 2.1117 | 1.9613 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 1.2183 | 1.2200 | 1.2424 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 1.4922 | 1.2223 | 1.5584 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -4.1550 | -4.0919 | -3.5064 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -1.1880 | -1.1778 | -0.9624 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -1.8215 | -1.9149 | -1.9890 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -5.1331 | -4.9115 | -5.2093 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -6.4643 | -6.4800 | -6.5749 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -5.3539 | -5.4255 | -5.4448 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -3.3982 | -3.5506 | -3.5219 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -3.2560 | -4.2350 | -4.2503 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 1.3102 | 1.2989 | 1.3502 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | 2.2147 | 2.2156 | 2.3368 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | -0.0967 | -0.0995 | -0.1323 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | -1.5253 | -1.5403 | -1.5938 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 1.4286 | 1.4408 | 1.4615 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 1.1262 | 1.1333 | 1.1511 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 0.6894 | 0.6753 | 0.7430 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 0.4136 | 0.6115 | 0.4896 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 0.3327 | 0.3325 | 0.3228 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -1.6769 | -1.6622 | -1.6327 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | 1.5233 | 1.5851 | 1.7140 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 3.1923 | 3.1924 | 3.2165 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | 1.8369 | 1.8559 | 2.0085 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -0.9775 | -0.9768 | -0.8797 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 1.7041 | 1.6934 | 1.6908 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 2.7191 | 2.5228 | 2.6626 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.7127 | -0.5218 | -0.6615 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.3024 | 0.3075 | 0.3103 |
| MD | -0.09 | -0.12 | -0.08 | |||||||||
| MAD | 2.29 | 2.32 | 2.35 | |||||||||
| RMSD | 3.08 | 3.12 | 3.15 | |||||||||