Density functional: MPWKCIS1K
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 | -4.44 | -3.08 | 1.06 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -6.84 | -3.46 | 3.84 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -7.38 | -3.86 | 7.28 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -2.79 | -2.33 | 0.37 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -4.03 | -3.38 | 1.29 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -6.48 | -4.22 | 5.34 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -7.99 | -3.72 | 0.71 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -7.98 | -3.31 | 2.86 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -8.34 | -4.38 | 5.99 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -3.55 | -3.53 | -1.78 |
| 11 | br | br2 | 2 | -1 | 53.17 | -4.57 | -4.53 | -0.96 |
| MD | -5.85 | -3.62 | 2.36 | |||||
| MAD | 5.85 | 3.62 | 2.86 | |||||
| RMSD | 6.16 | 3.67 | 3.67 | |||||