Density functional: MN15L
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | geh3 | ge2h6 | 2 | -1 | 73.82 | -8.02 | -8.02 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -11.47 | -11.47 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -14.31 | -14.31 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | 1.21 | 1.21 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -5.27 | -5.27 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -8.46 | -8.46 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -1.69 | -1.69 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -5.51 | -5.51 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -8.00 | -8.00 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | 2.87 | 2.87 |
| 11 | br | br2 | 2 | -1 | 53.17 | -4.33 | -4.33 |
| MD | -5.72 | -5.72 | |||||
| MAD | 6.47 | 6.47 | |||||
| RMSD | 7.54 | 7.54 | |||||