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 | geh3 | ge2h6 | 2 | -1 | 73.82 | -2.90 | -2.78 | -2.59 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -6.20 | -5.28 | -5.08 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -3.38 | -2.48 | -2.26 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | 12.69 | 12.71 | 12.92 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | 10.79 | 10.82 | 11.02 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -0.41 | -0.13 | 0.18 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -6.20 | -5.52 | -4.94 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -3.01 | -2.33 | -1.77 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -2.54 | -1.89 | -1.33 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | 16.79 | 16.79 | 16.90 |
| 11 | br | br2 | 2 | -1 | 53.17 | 13.94 | 13.94 | 14.06 |
| MD | 2.69 | 3.08 | 3.37 | |||||
| MAD | 7.17 | 6.79 | 6.64 | |||||
| RMSD | 8.87 | 8.72 | 8.73 | |||||