Density functional: B97-2
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 | -4.40 | 0.09 | -0.84 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -2.90 | -0.87 | -1.62 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -5.99 | 0.62 | 0.20 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -3.63 | -0.20 | -0.85 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -5.39 | 0.33 | 0.28 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -2.77 | -1.03 | -1.63 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.58 | -0.23 | -0.44 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -5.66 | 0.48 | -0.14 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -4.15 | -0.30 | -0.22 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -3.79 | -0.08 | -1.02 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 6.49 | 0.03 | 0.34 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.85 | 0.38 | 0.26 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 7.20 | 0.44 | 0.57 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.40 | -0.19 | -0.33 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 6.42 | -0.42 | 0.28 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.10 | 0.00 | 0.20 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 7.66 | 0.27 | 0.80 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.38 | -0.31 | -0.21 |
| MD | -0.52 | -0.06 | -0.24 | |||||
| MAD | 4.04 | 0.35 | 0.57 | |||||
| RMSD | 4.60 | 0.44 | 0.73 | |||||