Density functional: PWPB95
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 | -1.35 | -0.79 | -0.01 |
2 | snme3 | sn2me6 | 2 | -1 | 61.74 | -3.48 | -1.96 | -0.02 |
3 | pbme3 | pb2me6 | 2 | -1 | 52.92 | -5.06 | -3.49 | -0.53 |
4 | sh | h2s2 | 2 | -1 | 67.85 | -0.03 | 0.15 | 0.66 |
5 | seh | h2se2 | 2 | -1 | 58.37 | -0.42 | -0.15 | 0.77 |
6 | teme | te2me2 | 2 | -1 | 52.91 | -0.87 | 0.06 | 2.17 |
7 | pme2 | p2me4 | 2 | -1 | 61.85 | -3.05 | -1.26 | -0.58 |
8 | asme2 | as2me4 | 2 | -1 | 52.18 | -2.30 | -0.35 | 0.73 |
9 | sbme2 | sb2me4 | 2 | -1 | 43.79 | -2.17 | -0.50 | 1.94 |
10 | cl | cl2 | 2 | -1 | 59.65 | 0.16 | 0.16 | 0.54 |
11 | br | br2 | 2 | -1 | 53.17 | -0.69 | -0.68 | 0.09 |
MD | -1.75 | -0.80 | 0.52 | |||||
MAD | 1.78 | 0.87 | 0.73 | |||||
RMSD | 2.34 | 1.32 | 1.00 |