Density functional: SCAN
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 | 9.3954 | 9.3972 | 9.4543 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | -0.2303 | -0.2244 | -0.1848 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 3.4600 | 3.4601 | 3.4668 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 3.6592 | 3.6534 | 3.6470 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -6.3606 | -6.3600 | -6.2522 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -1.1860 | -1.1974 | -1.1488 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -0.3857 | -0.3977 | -0.4525 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -4.1085 | -4.1000 | -4.1357 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -9.1871 | -9.1874 | -9.2357 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -8.2197 | -8.2213 | -8.2598 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -7.6298 | -7.6494 | -7.7002 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | -3.4067 | -3.5807 | -3.7699 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 1.0770 | 1.0766 | 1.0879 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -0.3360 | -0.3360 | -0.3083 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 3.8556 | 3.8556 | 3.8397 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 3.6325 | 3.6321 | 3.5978 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 0.2231 | 0.2235 | 0.2419 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 0.1441 | 0.1443 | 0.1575 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 3.2965 | 3.2961 | 3.2895 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -0.6901 | -0.6752 | -0.6416 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 3.1963 | 3.1963 | 3.1937 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -6.6114 | -6.6111 | -6.5844 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -1.0809 | -1.0791 | -1.0292 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 2.9690 | 2.9690 | 2.9766 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -1.0036 | -1.0031 | -0.9604 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -3.3050 | -3.3050 | -3.2849 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 5.3899 | 5.3896 | 5.3786 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 6.3031 | 6.2882 | 6.2621 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -0.8342 | -0.8195 | -0.7991 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 0.0790 | 0.0792 | 0.0844 |
| MD | -0.26 | -0.27 | -0.27 | |||||||||
| MAD | 3.38 | 3.38 | 3.38 | |||||||||
| RMSD | 4.40 | 4.40 | 4.41 | |||||||||