Density functional: B1B95
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 | -1.86 | 1.62 | 1.06 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -1.70 | -0.10 | -0.51 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -2.99 | 2.26 | 2.02 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -1.41 | 1.23 | 0.90 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -2.82 | 1.70 | 1.69 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -2.14 | -0.76 | -1.11 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -0.97 | 0.05 | -0.20 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -3.10 | 1.76 | 1.31 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -1.97 | 1.01 | 1.01 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -1.53 | 1.32 | 0.54 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 4.70 | -0.45 | -0.00 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.95 | 0.81 | 0.82 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 4.49 | -0.90 | -0.40 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.19 | -0.06 | -0.32 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 4.42 | -1.02 | -0.14 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.16 | 0.54 | 0.79 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 4.33 | -1.51 | -0.54 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.02 | 0.00 | -0.04 |
| MD | 0.07 | 0.42 | 0.38 | |||||
| MAD | 2.37 | 0.95 | 0.74 | |||||
| RMSD | 2.74 | 1.15 | 0.92 | |||||