Density functional: M11
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(BJ) | ||
---|---|---|---|---|---|---|---|
1 | geh3 | ge2h6 | 2 | -1 | 73.82 | 3.11 | 3.63 |
2 | snme3 | sn2me6 | 2 | -1 | 61.74 | 1.92 | 4.13 |
3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -1.93 | 1.03 |
4 | sh | h2s2 | 2 | -1 | 67.85 | -1.78 | -1.57 |
5 | seh | h2se2 | 2 | -1 | 58.37 | -0.51 | -0.10 |
6 | teme | te2me2 | 2 | -1 | 52.91 | -2.49 | -1.10 |
7 | pme2 | p2me4 | 2 | -1 | 61.85 | -6.81 | -5.89 |
8 | asme2 | as2me4 | 2 | -1 | 52.18 | -2.20 | -0.96 |
9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | 0.12 | 2.13 |
10 | cl | cl2 | 2 | -1 | 59.65 | 0.76 | 0.87 |
11 | br | br2 | 2 | -1 | 53.17 | -0.13 | 0.14 |
MD | -0.90 | 0.21 | |||||
MAD | 1.98 | 1.96 | |||||
RMSD | 2.67 | 2.63 |