Density functional: PW91
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 | -3.35 | -2.63 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -6.20 | -3.86 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -8.62 | -6.21 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | 2.50 | 3.05 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | 2.72 | 3.29 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | 1.28 | 2.66 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -6.70 | -3.87 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -4.39 | -1.58 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -2.35 | 0.42 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | 6.04 | 6.32 |
| 11 | br | br2 | 2 | -1 | 53.17 | 5.10 | 5.41 |
| MD | -1.27 | 0.27 | |||||
| MAD | 4.48 | 3.57 | |||||
| RMSD | 4.97 | 3.98 | |||||