Density functional: XLYP
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 | -8.48 | -6.74 | 2.96 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -10.88 | -7.18 | 7.93 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -16.32 | -12.59 | 11.29 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -6.62 | -5.89 | 0.37 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -5.00 | -4.10 | 6.82 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -5.06 | -2.43 | 18.50 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -15.76 | -9.68 | -0.39 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -12.31 | -6.08 | 7.32 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -7.50 | -2.26 | 18.14 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -2.99 | -2.97 | 1.02 |
| 11 | br | br2 | 2 | -1 | 53.17 | -2.65 | -2.60 | 5.57 |
| MD | -8.51 | -5.68 | 7.23 | |||||
| MAD | 8.51 | 5.68 | 7.30 | |||||
| RMSD | 9.64 | 6.50 | 9.55 | |||||