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PCONF21 results

Density functional: BMK

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 0.01 3.90 3.03
2 99 357 -1 1 1.01 -0.11 1.63 1.15
3 99 366 -1 1 0.70 -1.46 4.18 3.72
4 99 215 -1 1 0.85 0.07 3.05 2.47
5 99 300 -1 1 0.78 -1.32 3.57 3.34
6 99 114 -1 1 1.92 -0.12 1.37 0.96
7 99 412 -1 1 2.18 0.27 1.46 1.05
8 99 691 -1 1 1.61 -1.16 4.09 3.36
9 99 470 -1 1 1.89 -0.74 2.59 2.30
10 99 224 -1 1 2.07 0.09 3.34 2.18
11 GLY_ab GLY_aR -1 1 1.07 3.45 -2.04 -1.30
12 GLY_ab GLY_pII -1 1 1.23 1.60 0.31 0.46
13 GLY_ab GLY_aL -1 1 2.44 3.69 -2.07 -1.22
14 GLY_ab GLY_b -1 1 2.14 0.61 0.80 0.44
15 SER_ab SER_aR -1 1 1.47 3.14 -2.70 -1.44
16 SER_ab SER_pII -1 1 2.80 1.56 -0.27 0.19
17 SER_ab SER_aL -1 1 2.27 3.34 -2.99 -1.52
18 SER_ab SER_b -1 1 2.74 0.52 0.59 0.46
MD 0.75 1.16 1.09
MAD 1.29 2.28 1.70
RMSD 1.80 2.60 2.02