Density functional: OPBE
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 | -10.17 | -7.04 | -5.51 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -13.54 | -7.77 | -7.02 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -14.44 | -8.65 | -6.65 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | 2.31 | 4.07 | 7.90 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -1.35 | 0.53 | 4.01 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -6.22 | -1.66 | 1.57 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -11.23 | -0.68 | 4.30 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -12.25 | -1.49 | 2.73 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -12.96 | -4.01 | -0.15 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | 5.34 | 5.43 | 8.53 |
| 11 | br | br2 | 2 | -1 | 53.17 | 1.10 | 1.28 | 4.45 |
| MD | -6.67 | -1.82 | 1.29 | |||||
| MAD | 8.27 | 3.87 | 4.80 | |||||
| RMSD | 9.61 | 4.81 | 5.42 | |||||