Density functional: DSD-PBEP86
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(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | geh3 | ge2h6 | 2 | -1 | 73.82 | -1.86 | -0.40 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -1.92 | 0.19 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -2.47 | 0.36 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -2.25 | -1.10 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -1.75 | -0.13 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -0.91 | 1.79 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -3.25 | -0.58 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -1.76 | 1.24 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -1.90 | 1.25 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -2.34 | -1.66 |
| 11 | br | br2 | 2 | -1 | 53.17 | -2.58 | -1.44 |
| MD | -2.09 | -0.04 | |||||
| MAD | 2.09 | 0.92 | |||||
| RMSD | 2.17 | 1.09 | |||||