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PCONF21 results

Density functional: M06

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 1.04 1.84
2 99 357 -1 1 1.01 0.56 1.00
3 99 366 -1 1 0.70 0.23 1.82
4 99 215 -1 1 0.85 1.01 1.69
5 99 300 -1 1 0.78 0.18 1.48
6 99 114 -1 1 1.92 0.31 0.76
7 99 412 -1 1 2.18 -0.03 0.02
8 99 691 -1 1 1.61 0.73 2.13
9 99 470 -1 1 1.89 0.35 1.12
10 99 224 -1 1 2.07 0.38 0.83
11 GLY_ab GLY_aR -1 1 1.07 -0.03 -1.70
12 GLY_ab GLY_pII -1 1 1.23 0.31 0.03
13 GLY_ab GLY_aL -1 1 2.44 -0.29 -1.96
14 GLY_ab GLY_b -1 1 2.14 0.58 0.40
15 SER_ab SER_aR -1 1 1.47 0.01 -1.57
16 SER_ab SER_pII -1 1 2.80 -0.30 -0.67
17 SER_ab SER_aL -1 1 2.27 -0.27 -1.82
18 SER_ab SER_b -1 1 2.74 0.73 0.57
MD 0.31 0.33
MAD 0.41 1.19
RMSD 0.51 1.36