Density functional: rPW86PBE
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 | -5.01 | -4.18 | -3.56 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -7.08 | -4.47 | -3.71 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -11.76 | -8.99 | -8.12 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -3.65 | -3.37 | -2.45 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -1.40 | -1.01 | -0.07 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -0.88 | 0.67 | 1.83 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -11.78 | -8.69 | -7.05 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -7.95 | -4.65 | -3.15 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -3.25 | -0.38 | 1.48 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -0.50 | -0.49 | 0.15 |
| 11 | br | br2 | 2 | -1 | 53.17 | 0.54 | 0.56 | 1.35 |
| MD | -4.79 | -3.18 | -2.12 | |||||
| MAD | 4.89 | 3.40 | 2.99 | |||||
| RMSD | 6.34 | 4.56 | 3.88 | |||||