Density functional: M062X
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | 99 | 444 | -1 | 1 | 0.02 | 1.94 | 2.04 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | 0.52 | 0.60 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | 1.41 | 1.86 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | 1.40 | 1.44 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | 1.28 | 1.61 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | 0.21 | 0.30 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | 0.27 | 0.26 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | 1.51 | 1.86 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | 1.14 | 1.23 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | 1.42 | 1.45 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | -0.44 | -1.02 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 0.29 | 0.23 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | -0.77 | -1.33 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | 0.70 | 0.64 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | -0.74 | -1.31 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | -0.06 | -0.14 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | -1.27 | -1.80 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | 0.53 | 0.46 |
| MD | 0.52 | 0.47 | |||||
| MAD | 0.88 | 1.09 | |||||
| RMSD | 1.03 | 1.26 | |||||