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PCONF21 results

Density functional: B97-2

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 -4.40 0.09 -0.84
2 99 357 -1 1 1.01 -2.90 -0.87 -1.62
3 99 366 -1 1 0.70 -5.99 0.62 0.20
4 99 215 -1 1 0.85 -3.63 -0.20 -0.85
5 99 300 -1 1 0.78 -5.39 0.33 0.28
6 99 114 -1 1 1.92 -2.77 -1.03 -1.63
7 99 412 -1 1 2.18 -1.58 -0.23 -0.44
8 99 691 -1 1 1.61 -5.66 0.48 -0.14
9 99 470 -1 1 1.89 -4.15 -0.30 -0.22
10 99 224 -1 1 2.07 -3.79 -0.08 -1.02
11 GLY_ab GLY_aR -1 1 1.07 6.49 0.03 0.34
12 GLY_ab GLY_pII -1 1 1.23 1.85 0.38 0.26
13 GLY_ab GLY_aL -1 1 2.44 7.20 0.44 0.57
14 GLY_ab GLY_b -1 1 2.14 -0.40 -0.19 -0.33
15 SER_ab SER_aR -1 1 1.47 6.42 -0.42 0.28
16 SER_ab SER_pII -1 1 2.80 2.10 0.00 0.20
17 SER_ab SER_aL -1 1 2.27 7.66 0.27 0.80
18 SER_ab SER_b -1 1 2.74 -0.38 -0.31 -0.21
MD -0.52 -0.06 -0.24
MAD 4.04 0.35 0.57
RMSD 4.60 0.44 0.73