Density functional: B1B95
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 | -3.16 | -1.75 | -0.08 |
2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -6.75 | -3.39 | -0.44 |
3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -8.28 | -4.74 | -0.69 |
4 | sh | h2s2 | 2 | -1 | 67.85 | 0.93 | 1.41 | 3.02 |
5 | seh | h2se2 | 2 | -1 | 58.37 | -0.15 | 0.54 | 2.87 |
6 | teme | te2me2 | 2 | -1 | 52.91 | -2.77 | -0.44 | 3.66 |
7 | pme2 | p2me4 | 2 | -1 | 61.85 | -5.86 | -1.49 | 0.83 |
8 | asme2 | as2me4 | 2 | -1 | 52.18 | -5.37 | -0.55 | 2.27 |
9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -4.93 | -0.86 | 3.96 |
10 | cl | cl2 | 2 | -1 | 59.65 | 2.20 | 2.21 | 3.37 |
11 | br | br2 | 2 | -1 | 53.17 | 0.56 | 0.60 | 2.58 |
MD | -3.05 | -0.77 | 1.94 | |||||
MAD | 3.72 | 1.63 | 2.16 | |||||
RMSD | 4.53 | 2.09 | 2.54 |