Density functional: PKZB
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | geh3 | ge2h6 | 2 | -1 | 73.82 | -8.23 | -5.13 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -10.96 | -8.00 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -14.75 | -10.12 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -2.26 | 2.00 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -2.96 | 2.47 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -3.99 | 3.09 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -9.50 | -1.11 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -8.36 | 1.10 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -6.85 | 1.69 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | 0.50 | 3.77 |
| 11 | br | br2 | 2 | -1 | 53.17 | -0.99 | 4.03 |
| MD | -6.22 | -0.56 | |||||
| MAD | 6.31 | 3.86 | |||||
| RMSD | 7.65 | 4.75 | |||||