Density functional: O3LYP
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 | -3.81 | -2.39 | 2.05 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -7.99 | -4.40 | 3.86 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -8.83 | -5.08 | 7.26 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | 3.76 | 4.24 | 7.02 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | 1.73 | 2.41 | 7.31 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -2.35 | 0.02 | 10.45 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -5.72 | -1.21 | 3.60 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -5.56 | -0.63 | 6.17 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -6.29 | -2.09 | 9.48 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | 6.47 | 6.49 | 8.29 |
| 11 | br | br2 | 2 | -1 | 53.17 | 3.60 | 3.63 | 7.37 |
| MD | -2.27 | 0.09 | 6.62 | |||||
| MAD | 5.10 | 2.96 | 6.62 | |||||
| RMSD | 5.54 | 3.52 | 7.05 | |||||