Density functional: PBE1KCIS
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 | -3.85 | -0.60 | -1.19 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -2.53 | -1.09 | -1.44 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -4.50 | 0.09 | 0.03 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -3.15 | -0.66 | -1.06 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -4.07 | -0.06 | 0.04 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -2.37 | -1.14 | -1.43 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.28 | -0.29 | -0.56 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -4.18 | 0.13 | -0.21 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -3.45 | -0.67 | -0.70 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -3.21 | -0.51 | -1.31 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 5.02 | 0.65 | 0.74 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.84 | 0.80 | 0.78 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 5.66 | 1.04 | 1.15 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.22 | -0.03 | -0.32 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 4.98 | 0.33 | 0.82 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 1.98 | 0.50 | 0.72 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 6.06 | 0.98 | 1.55 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.15 | -0.05 | -0.16 |
| MD | -0.41 | -0.03 | -0.14 | |||||
| MAD | 3.25 | 0.53 | 0.79 | |||||
| RMSD | 3.66 | 0.65 | 0.93 | |||||