Density functional: revTPSS0
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 | -3.07 | -0.16 | -0.43 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -2.27 | -0.89 | -1.17 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -4.05 | 0.52 | 0.51 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -2.57 | -0.24 | -0.48 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -3.66 | 0.25 | 0.44 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -2.16 | -0.89 | -1.22 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -0.78 | -0.12 | -0.11 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -3.74 | 0.45 | 0.26 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -2.39 | 0.19 | 0.26 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -2.45 | -0.26 | -0.63 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 4.66 | 0.12 | 0.42 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.43 | 0.48 | 0.43 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 4.75 | 0.08 | 0.38 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.21 | -0.29 | -0.36 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 4.51 | -0.07 | 0.43 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 1.67 | 0.35 | 0.46 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 4.80 | -0.01 | 0.49 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.12 | -0.20 | -0.18 |
| MD | -0.31 | -0.04 | -0.03 | |||||
| MAD | 2.74 | 0.31 | 0.48 | |||||
| RMSD | 3.11 | 0.40 | 0.56 | |||||