Density functional: B3PW91
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 | -5.01 | -0.12 | -0.94 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -3.37 | -1.14 | -1.79 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -5.87 | 1.50 | 1.12 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -4.16 | -0.22 | -0.93 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -5.34 | 1.01 | 0.96 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -3.13 | -1.09 | -1.76 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.46 | -0.27 | -0.36 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -5.71 | 1.09 | 0.52 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -4.13 | 0.18 | 0.05 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -4.20 | -0.34 | -1.25 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 6.76 | -0.54 | 0.12 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 2.17 | 0.55 | 0.58 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 7.19 | -0.32 | 0.30 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.40 | -0.34 | -0.52 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 6.65 | -0.75 | 0.18 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.53 | 0.33 | 0.59 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 7.49 | -0.34 | 0.61 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.36 | -0.32 | -0.33 |
| MD | -0.57 | -0.06 | -0.16 | |||||
| MAD | 4.22 | 0.58 | 0.72 | |||||
| RMSD | 4.74 | 0.70 | 0.87 | |||||