Density functional: OLYP
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 | -12.07 | -9.07 | -7.42 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -15.09 | -10.02 | -9.36 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -18.49 | -13.24 | -11.29 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -3.14 | -1.23 | 3.00 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -5.74 | -3.82 | 0.06 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -9.04 | -4.86 | -1.26 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -15.49 | -5.29 | -0.18 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -15.55 | -5.26 | -0.84 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -14.06 | -5.59 | -1.83 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | 0.16 | 0.30 | 3.78 |
| 11 | br | br2 | 2 | -1 | 53.17 | -3.23 | -2.95 | 0.54 |
| MD | -10.16 | -5.55 | -2.26 | |||||
| MAD | 10.19 | 5.60 | 3.59 | |||||
| RMSD | 11.79 | 6.70 | 5.22 | |||||