Density functional: B97-D3
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. | D3(0) | D3(BJ) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | h | n2o | oh | n2 | -1 | -1 | 1 | 1 | -64.91 | 13.7730 | 14.2133 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | -0.9365 | -1.4149 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 6.0845 | 6.1788 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 2.3380 | 3.3066 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -3.7249 | -2.4686 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | 0.4993 | 1.0816 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -0.0770 | -0.5502 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -2.2344 | -3.3446 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -7.4054 | -8.0652 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -6.2088 | -6.4754 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -1.7864 | -2.0750 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 2.5186 | 1.7331 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 0.6044 | 0.8340 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -4.2739 | -3.8489 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 3.9823 | 3.7511 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 4.2400 | 3.8150 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | -0.2577 | -0.0640 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | -0.6312 | -0.4738 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -0.0339 | -0.0339 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -1.6065 | -1.7240 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 1.7836 | 1.7443 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -1.5121 | -1.2064 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -4.5034 | -4.1001 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | -2.7379 | -2.6186 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -4.7572 | -4.2218 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -1.5360 | -1.2303 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 0.6753 | 0.5878 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 2.0241 | 2.2478 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.9753 | -1.2502 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.3735 | 0.4099 |
| MD | -0.21 | -0.18 | |||||||||
| MAD | 2.80 | 2.84 | |||||||||
| RMSD | 3.98 | 4.03 | |||||||||