Density functional: MPW1KCIS
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 | -4.86 | -0.69 | -1.40 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -3.18 | -1.29 | -1.86 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -5.74 | 0.40 | 0.20 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -4.04 | -0.86 | -1.32 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -5.15 | 0.16 | 0.26 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -2.98 | -1.37 | -1.83 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.60 | -0.34 | -0.57 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -5.47 | 0.23 | -0.21 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -4.22 | -0.65 | -0.51 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -4.14 | -0.69 | -1.53 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 6.21 | 0.20 | 0.43 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 2.12 | 0.76 | 0.65 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 6.89 | 0.60 | 0.72 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.46 | -0.27 | -0.47 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 6.18 | -0.18 | 0.48 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.40 | 0.45 | 0.64 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 7.42 | 0.54 | 1.11 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.37 | -0.31 | -0.27 |
| MD | -0.61 | -0.18 | -0.30 | |||||
| MAD | 4.08 | 0.56 | 0.80 | |||||
| RMSD | 4.57 | 0.65 | 0.97 | |||||