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PCONF21 results

Density functional: PBEh1PBE

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 -3.87 -1.37 -1.49
2 99 357 -1 1 1.01 -2.83 -1.65 -1.79
3 99 366 -1 1 0.70 -3.92 0.07 0.19
4 99 215 -1 1 0.85 -3.25 -1.30 -1.38
5 99 300 -1 1 0.78 -3.57 -0.17 0.13
6 99 114 -1 1 1.92 -2.61 -1.55 -1.73
7 99 412 -1 1 2.18 -1.06 -0.46 -0.45
8 99 691 -1 1 1.61 -3.75 -0.09 -0.20
9 99 470 -1 1 1.89 -2.87 -0.67 -0.51
10 99 224 -1 1 2.07 -3.15 -1.26 -1.55
11 GLY_ab GLY_aR -1 1 1.07 4.70 0.75 0.99
12 GLY_ab GLY_pII -1 1 1.23 1.78 0.96 0.89
13 GLY_ab GLY_aL -1 1 2.44 4.99 0.91 1.16
14 GLY_ab GLY_b -1 1 2.14 -0.16 -0.22 -0.32
15 SER_ab SER_aR -1 1 1.47 4.61 0.57 1.05
16 SER_ab SER_pII -1 1 2.80 1.95 0.80 0.88
17 SER_ab SER_aL -1 1 2.27 5.19 0.93 1.42
18 SER_ab SER_b -1 1 2.74 -0.05 -0.15 -0.14
MD -0.44 -0.22 -0.16
MAD 3.02 0.77 0.90
RMSD 3.37 0.92 1.07