Density functional: BPBE
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 | 99 | 444 | -1 | 1 | 0.02 | -6.44 | -0.36 | -1.44 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -4.34 | -1.70 | -2.39 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -6.97 | 2.04 | 1.56 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -5.44 | -0.62 | -1.46 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -6.30 | 1.48 | 1.41 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -3.98 | -1.61 | -2.30 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.97 | -0.44 | -0.63 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -6.91 | 1.45 | 0.70 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -4.93 | 0.34 | 0.20 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -5.50 | -0.62 | -1.88 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 7.42 | -1.50 | -0.64 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 2.58 | 0.55 | 0.64 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 7.98 | -1.18 | -0.37 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.92 | -0.79 | -1.06 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 7.43 | -1.72 | -0.42 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 3.06 | 0.30 | 0.70 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 8.59 | -1.08 | 0.25 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.72 | -0.65 | -0.68 |
| MD | -0.96 | -0.34 | -0.43 | |||||
| MAD | 5.08 | 1.03 | 1.04 | |||||
| RMSD | 5.60 | 1.16 | 1.23 | |||||