Density functional: TPSS1KCIS
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 | -5.42 | -3.86 | 3.66 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -7.99 | -4.43 | 9.05 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -10.27 | -6.50 | 15.71 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -1.78 | -1.25 | 2.78 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | -1.94 | -1.17 | 6.62 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | -3.41 | -0.84 | 15.84 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -9.41 | -4.64 | 1.52 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -8.00 | -2.75 | 6.72 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -6.48 | -2.06 | 14.60 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | -0.03 | -0.01 | 2.51 |
| 11 | br | br2 | 2 | -1 | 53.17 | -0.68 | -0.64 | 5.12 |
| MD | -5.04 | -2.56 | 7.65 | |||||
| MAD | 5.04 | 2.56 | 7.65 | |||||
| RMSD | 6.12 | 3.22 | 9.23 | |||||