Density functional: MPW2PLYP
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 | -2.58 | -1.99 | -1.86 |
2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -3.82 | -2.30 | -1.96 |
3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -5.42 | -3.84 | -3.43 |
4 | sh | h2s2 | 2 | -1 | 67.85 | -3.84 | -3.65 | -3.28 |
5 | seh | h2se2 | 2 | -1 | 58.37 | -2.92 | -2.64 | -2.27 |
6 | teme | te2me2 | 2 | -1 | 52.91 | -2.31 | -1.33 | -0.90 |
7 | pme2 | p2me4 | 2 | -1 | 61.85 | -6.17 | -4.32 | -3.84 |
8 | asme2 | as2me4 | 2 | -1 | 52.18 | -4.22 | -2.19 | -1.82 |
9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -3.50 | -1.77 | -1.05 |
10 | cl | cl2 | 2 | -1 | 59.65 | -3.69 | -3.69 | -3.39 |
11 | br | br2 | 2 | -1 | 53.17 | -3.42 | -3.41 | -3.02 |
MD | -3.81 | -2.83 | -2.44 | |||||
MAD | 3.81 | 2.83 | 2.44 | |||||
RMSD | 3.96 | 2.98 | 2.62 |