Density functional: M06
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 | 99 | 444 | -1 | 1 | 0.02 | 1.04 | 1.84 |
2 | 99 | 357 | -1 | 1 | 1.01 | 0.56 | 1.00 |
3 | 99 | 366 | -1 | 1 | 0.70 | 0.23 | 1.82 |
4 | 99 | 215 | -1 | 1 | 0.85 | 1.01 | 1.69 |
5 | 99 | 300 | -1 | 1 | 0.78 | 0.18 | 1.48 |
6 | 99 | 114 | -1 | 1 | 1.92 | 0.31 | 0.76 |
7 | 99 | 412 | -1 | 1 | 2.18 | -0.03 | 0.02 |
8 | 99 | 691 | -1 | 1 | 1.61 | 0.73 | 2.13 |
9 | 99 | 470 | -1 | 1 | 1.89 | 0.35 | 1.12 |
10 | 99 | 224 | -1 | 1 | 2.07 | 0.38 | 0.83 |
11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | -0.03 | -1.70 |
12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 0.31 | 0.03 |
13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | -0.29 | -1.96 |
14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | 0.58 | 0.40 |
15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 0.01 | -1.57 |
16 | SER_ab | SER_pII | -1 | 1 | 2.80 | -0.30 | -0.67 |
17 | SER_ab | SER_aL | -1 | 1 | 2.27 | -0.27 | -1.82 |
18 | SER_ab | SER_b | -1 | 1 | 2.74 | 0.73 | 0.57 |
MD | 0.31 | 0.33 | |||||
MAD | 0.41 | 1.19 | |||||
RMSD | 0.51 | 1.36 |