Density functional: mPWLYP
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 | -6.79 | -5.83 | -5.24 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -9.40 | -6.52 | -5.59 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -14.35 | -11.31 | -10.26 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -4.28 | -3.96 | -3.02 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -2.84 | -2.39 | -1.43 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -3.15 | -1.39 | -0.18 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -13.20 | -9.74 | -8.06 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -9.87 | -6.16 | -4.64 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -5.58 | -2.37 | -0.37 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -0.54 | -0.53 | 0.14 |
| 11 | br | br2 | 2 | -1 | 53.17 | -0.42 | -0.40 | 0.43 |
| MD | -6.40 | -4.60 | -3.47 | |||||
| MAD | 6.40 | 4.60 | 3.58 | |||||
| RMSD | 7.86 | 5.77 | 4.88 | |||||