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PCONF21 results

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