Density functional: B3LYP-NL
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. | VV10 | ||
|---|---|---|---|---|---|---|
| 1 | 99 | 444 | -1 | 1 | 0.02 | -0.72 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -0.30 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | 0.45 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -0.74 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | 0.36 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -0.28 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -0.13 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | 0.26 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | 0.05 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -1.07 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | -0.16 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 0.64 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | -0.16 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.25 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | -0.09 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 0.56 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | -0.05 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.21 |
| MD | -0.10 | |||||
| MAD | 0.36 | |||||
| RMSD | 0.45 | |||||