Density functional: PBEhPBE
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 | -2.96 | -1.88 | 1.85 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -5.60 | -2.91 | 5.28 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -8.76 | -5.96 | 7.18 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | 1.75 | 2.12 | 4.00 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | 2.44 | 2.96 | 6.70 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | 1.54 | 3.32 | 12.43 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -7.48 | -4.10 | -0.84 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -4.63 | -0.93 | 4.22 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -1.82 | 1.32 | 11.36 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | 5.27 | 5.28 | 6.50 |
| 11 | br | br2 | 2 | -1 | 53.17 | 4.62 | 4.65 | 7.46 |
| MD | -1.42 | 0.35 | 6.01 | |||||
| MAD | 4.26 | 3.22 | 6.17 | |||||
| RMSD | 4.84 | 3.58 | 7.03 | |||||