Density functional: mPW1PW91
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 | -4.38 | -3.16 | -1.87 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -6.91 | -3.59 | -1.64 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -7.77 | -4.28 | -1.82 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -2.28 | -1.87 | -0.36 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -1.94 | -1.36 | 0.50 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -4.10 | -1.99 | 0.87 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -8.78 | -4.70 | -2.11 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -7.19 | -2.76 | -0.03 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -6.63 | -2.83 | 0.96 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -1.29 | -1.28 | -0.22 |
| 11 | br | br2 | 2 | -1 | 53.17 | -1.45 | -1.42 | 0.14 |
| MD | -4.79 | -2.66 | -0.51 | |||||
| MAD | 4.79 | 2.66 | 0.96 | |||||
| RMSD | 5.47 | 2.89 | 1.21 | |||||