Density functional: RPBE
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 | -8.92 | -7.04 | 0.85 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -10.66 | -7.22 | 0.64 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -14.65 | -11.36 | 2.41 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -3.39 | -2.29 | 6.24 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -3.49 | -2.35 | 9.15 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -4.46 | -1.82 | 13.90 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -13.41 | -6.74 | 2.98 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -11.51 | -4.90 | 7.03 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -8.14 | -2.64 | 10.84 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -0.22 | -0.17 | 5.85 |
| 11 | br | br2 | 2 | -1 | 53.17 | -1.27 | -1.18 | 8.14 |
| MD | -7.28 | -4.34 | 6.18 | |||||
| MAD | 7.28 | 4.34 | 6.18 | |||||
| RMSD | 8.69 | 5.42 | 7.38 | |||||