Density functional: PBE0
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 | -3.40 | -2.58 | -2.05 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -5.87 | -3.40 | -2.60 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -6.68 | -4.10 | -3.15 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -0.76 | -0.50 | 0.30 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -0.94 | -0.57 | 0.29 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -2.96 | -1.50 | -0.35 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -7.04 | -4.16 | -2.78 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -5.78 | -2.69 | -1.40 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -5.38 | -2.70 | -0.94 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | 0.21 | 0.22 | 0.80 |
| 11 | br | br2 | 2 | -1 | 53.17 | -0.39 | -0.37 | 0.38 |
| MD | -3.54 | -2.03 | -1.05 | |||||
| MAD | 3.58 | 2.07 | 1.37 | |||||
| RMSD | 4.40 | 2.52 | 1.72 | |||||