Density functional: MN15
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(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | geh3 | ge2h6 | 2 | -1 | 73.82 | -3.74 | -3.74 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -7.59 | -7.55 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -8.04 | -8.01 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -0.25 | -0.24 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -5.67 | -5.67 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -8.28 | -8.27 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -2.54 | -2.52 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -6.22 | -6.20 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -7.64 | -7.62 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | 0.66 | 0.66 |
| 11 | br | br2 | 2 | -1 | 53.17 | -5.32 | -5.32 |
| MD | -4.97 | -4.95 | |||||
| MAD | 5.09 | 5.07 | |||||
| RMSD | 5.79 | 5.78 | |||||