Density functional: TPSS1KCIS
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 | -4.76 | -0.98 | -1.52 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -3.04 | -1.33 | -1.75 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -5.30 | 0.26 | 0.19 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -3.97 | -1.09 | -1.42 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -4.79 | 0.02 | 0.22 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -2.82 | -1.36 | -1.69 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.45 | -0.30 | -0.53 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -5.06 | 0.10 | -0.24 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -3.72 | -0.48 | -0.31 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -4.03 | -0.90 | -1.66 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 5.67 | 0.22 | 0.42 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 2.05 | 0.80 | 0.71 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 6.05 | 0.34 | 0.46 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.60 | -0.43 | -0.66 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 5.74 | -0.05 | 0.61 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.40 | 0.62 | 0.81 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 6.48 | 0.23 | 0.82 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.42 | -0.37 | -0.37 |
| MD | -0.64 | -0.26 | -0.33 | |||||
| MAD | 3.80 | 0.55 | 0.80 | |||||
| RMSD | 4.21 | 0.69 | 0.96 | |||||