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PCONF21 results

Density functional: B2GPPLYP

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 -1.37 0.08 -0.09
2 99 357 -1 1 1.01 -0.79 -0.12 -0.27
3 99 366 -1 1 0.70 -1.88 0.37 0.33
4 99 215 -1 1 0.85 -1.07 0.02 -0.06
5 99 300 -1 1 0.78 -1.56 0.37 0.44
6 99 114 -1 1 1.92 -0.81 -0.23 -0.36
7 99 412 -1 1 2.18 -0.35 0.06 -0.01
8 99 691 -1 1 1.61 -1.71 0.36 0.23
9 99 470 -1 1 1.89 -1.34 -0.10 -0.02
10 99 224 -1 1 2.07 -1.35 -0.18 -0.44
11 GLY_ab GLY_aR -1 1 1.07 2.32 0.10 0.22
12 GLY_ab GLY_pII -1 1 1.23 0.88 0.40 0.37
13 GLY_ab GLY_aL -1 1 2.44 2.51 0.20 0.32
14 GLY_ab GLY_b -1 1 2.14 -0.21 -0.17 -0.27
15 SER_ab SER_aR -1 1 1.47 2.32 -0.01 0.29
16 SER_ab SER_pII -1 1 2.80 1.10 0.42 0.49
17 SER_ab SER_aL -1 1 2.27 2.78 0.29 0.59
18 SER_ab SER_b -1 1 2.74 -0.15 -0.16 -0.16
MD -0.04 0.09 0.09
MAD 1.36 0.20 0.28
RMSD 1.56 0.24 0.32