Density functional: mPW1LYP
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 | -6.08 | -4.64 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -8.41 | -5.21 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -11.59 | -8.18 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -7.07 | -6.56 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -5.80 | -5.08 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -6.70 | -4.32 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -12.43 | -8.05 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -10.02 | -5.17 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -7.66 | -3.59 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -5.86 | -5.84 |
| 11 | br | br2 | 2 | -1 | 53.17 | -5.27 | -5.23 |
| MD | -7.90 | -5.63 | |||||
| MAD | 7.90 | 5.63 | |||||
| RMSD | 8.24 | 5.79 | |||||