Density functional: PW91P86
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) | ||
---|---|---|---|---|---|---|---|
1 | C1 | C2 | -1 | 1 | 0.86 | -0.01 | -0.06 |
2 | C1 | C3 | -1 | 1 | 2.28 | 0.74 | 1.00 |
3 | C1 | C4 | -1 | 1 | 3.08 | 0.71 | 0.91 |
4 | C1 | C5 | -1 | 1 | 4.60 | 0.56 | 0.89 |
5 | C1 | C6 | -1 | 1 | 4.87 | 0.55 | 0.89 |
6 | C1 | C7 | -1 | 1 | 4.16 | 1.35 | 1.55 |
7 | C1 | C8 | -1 | 1 | 4.38 | 1.12 | 1.36 |
8 | C1 | C9 | -1 | 1 | 6.19 | 0.59 | 1.02 |
9 | C1 | C10 | -1 | 1 | 6.18 | 0.88 | 1.35 |
10 | C1 | C11 | -1 | 1 | 5.65 | 0.92 | 1.31 |
11 | C1 | C12 | -1 | 1 | 5.59 | 1.16 | 1.53 |
12 | C1 | C13 | -1 | 1 | 5.93 | 0.81 | 0.90 |
13 | C1 | C14 | -1 | 1 | 6.31 | 0.63 | 1.08 |
14 | C1 | C15 | -1 | 1 | 6.22 | 0.63 | 0.96 |
15 | G1 | G2 | -1 | 1 | 0.20 | -0.12 | -0.21 |
16 | G1 | G3 | -1 | 1 | 6.16 | -0.90 | -2.02 |
17 | G1 | G4 | -1 | 1 | 5.54 | -2.48 | -3.44 |
MD | 0.42 | 0.53 | |||||
MAD | 0.83 | 1.20 | |||||
RMSD | 0.98 | 1.40 |