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PCONF21 results

Density functional: M05

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 -1.68 0.01
2 99 357 -1 1 1.01 -0.84 -0.03
3 99 366 -1 1 0.70 -3.42 -0.58
4 99 215 -1 1 0.85 -1.12 0.20
5 99 300 -1 1 0.78 -2.97 -0.58
6 99 114 -1 1 1.92 -0.96 -0.21
7 99 412 -1 1 2.18 -1.15 -0.79
8 99 691 -1 1 1.61 -2.71 -0.14
9 99 470 -1 1 1.89 -2.38 -0.88
10 99 224 -1 1 2.07 -1.45 -0.25
11 GLY_ab GLY_aR -1 1 1.07 3.94 1.09
12 GLY_ab GLY_pII -1 1 1.23 1.35 0.79
13 GLY_ab GLY_aL -1 1 2.44 4.76 1.83
14 GLY_ab GLY_b -1 1 2.14 -0.42 -0.53
15 SER_ab SER_aR -1 1 1.47 4.07 1.20
16 SER_ab SER_pII -1 1 2.80 1.36 0.58
17 SER_ab SER_aL -1 1 2.27 5.34 2.35
18 SER_ab SER_b -1 1 2.74 -0.24 -0.35
MD 0.08 0.21
MAD 2.23 0.69
RMSD 2.68 0.92