Density functional: B2GPPLYP
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 | -1.37 | 0.08 | -0.09 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -0.79 | -0.12 | -0.27 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -1.88 | 0.37 | 0.33 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -1.07 | 0.02 | -0.06 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -1.56 | 0.37 | 0.44 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -0.81 | -0.23 | -0.36 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -0.35 | 0.06 | -0.01 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -1.71 | 0.36 | 0.23 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -1.34 | -0.10 | -0.02 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -1.35 | -0.18 | -0.44 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 2.32 | 0.10 | 0.22 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 0.88 | 0.40 | 0.37 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 2.51 | 0.20 | 0.32 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.21 | -0.17 | -0.27 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 2.32 | -0.01 | 0.29 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 1.10 | 0.42 | 0.49 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 2.78 | 0.29 | 0.59 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.15 | -0.16 | -0.16 |
| MD | -0.04 | 0.09 | 0.09 | |||||
| MAD | 1.36 | 0.20 | 0.28 | |||||
| RMSD | 1.56 | 0.24 | 0.32 | |||||