Density functional: PBE
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 | -3.74 | -3.04 | -2.37 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -6.49 | -4.13 | -3.53 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -9.17 | -6.67 | -5.95 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | 2.45 | 2.68 | 3.64 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | 2.32 | 2.64 | 3.63 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | 0.80 | 2.15 | 3.32 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -6.93 | -4.20 | -2.48 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -4.98 | -2.08 | -0.50 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -2.82 | -0.29 | 1.51 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | 5.94 | 5.95 | 6.59 |
| 11 | br | br2 | 2 | -1 | 53.17 | 4.69 | 4.70 | 5.49 |
| MD | -1.63 | -0.21 | 0.85 | |||||
| MAD | 4.58 | 3.50 | 3.55 | |||||
| RMSD | 5.14 | 3.92 | 3.97 | |||||