Density functional: B2PLYP
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 | -2.13 | -0.01 | -0.27 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -1.15 | -0.16 | -0.41 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -2.78 | 0.52 | 0.44 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -1.72 | -0.09 | -0.25 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -2.37 | 0.45 | 0.52 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -1.09 | -0.23 | -0.46 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -0.61 | -0.04 | -0.12 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -2.54 | 0.50 | 0.31 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -1.95 | -0.11 | -0.05 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -2.00 | -0.33 | -0.67 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 3.10 | -0.13 | 0.04 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.16 | 0.46 | 0.43 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 3.38 | 0.03 | 0.22 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.32 | -0.31 | -0.39 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 3.12 | -0.23 | 0.15 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 1.43 | 0.44 | 0.55 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 3.73 | 0.15 | 0.57 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.26 | -0.29 | -0.27 |
| MD | -0.17 | 0.03 | 0.02 | |||||
| MAD | 1.94 | 0.25 | 0.34 | |||||
| RMSD | 2.19 | 0.30 | 0.38 | |||||