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PCONF21 results

Density functional: ωB97X-D3

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. D3(0)
1 99 444 -1 1 0.02 -0.04
2 99 357 -1 1 1.01 -0.53
3 99 366 -1 1 0.70 0.68
4 99 215 -1 1 0.85 0.02
5 99 300 -1 1 0.78 0.37
6 99 114 -1 1 1.92 -0.59
7 99 412 -1 1 2.18 -0.38
8 99 691 -1 1 1.61 0.58
9 99 470 -1 1 1.89 -0.01
10 99 224 -1 1 2.07 -0.40
11 GLY_ab GLY_aR -1 1 1.07 0.22
12 GLY_ab GLY_pII -1 1 1.23 0.39
13 GLY_ab GLY_aL -1 1 2.44 0.44
14 GLY_ab GLY_b -1 1 2.14 -0.05
15 SER_ab SER_aR -1 1 1.47 0.21
16 SER_ab SER_pII -1 1 2.80 0.19
17 SER_ab SER_aL -1 1 2.27 0.42
18 SER_ab SER_b -1 1 2.74 -0.07
MD 0.08
MAD 0.31
RMSD 0.37