Density functional: revTPSS
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 | -2.70 | -1.59 | -1.06 |
| 2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -5.90 | -2.88 | -2.26 |
| 3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -7.72 | -4.59 | -3.77 |
| 4 | sh | h2s2 | 2 | -1 | 67.85 | -0.28 | 0.08 | 1.10 |
| 5 | seh | h2se2 | 2 | -1 | 58.37 | 1.85 | 2.37 | 3.40 |
| 6 | teme | te2me2 | 2 | -1 | 52.91 | 0.72 | 2.62 | 3.80 |
| 7 | pme2 | p2me4 | 2 | -1 | 61.85 | -8.49 | -4.83 | -3.25 |
| 8 | asme2 | as2me4 | 2 | -1 | 52.18 | -4.58 | -0.60 | 0.74 |
| 9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -2.76 | 0.65 | 2.48 |
| 10 | cl | cl2 | 2 | -1 | 59.65 | 2.94 | 2.95 | 3.70 |
| 11 | br | br2 | 2 | -1 | 53.17 | 3.73 | 3.76 | 4.69 |
| MD | -2.11 | -0.19 | 0.87 | |||||
| MAD | 3.79 | 2.45 | 2.75 | |||||
| RMSD | 4.56 | 2.88 | 3.02 | |||||