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PCONF21 results

Density functional: PBE0

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 -3.85 -1.19 -1.54
2 99 357 -1 1 1.01 -2.83 -1.56 -1.91
3 99 366 -1 1 0.70 -4.02 0.21 0.06
4 99 215 -1 1 0.85 -3.23 -1.09 -1.40
5 99 300 -1 1 0.78 -3.68 -0.07 -0.04
6 99 114 -1 1 1.92 -2.54 -1.36 -1.74
7 99 412 -1 1 2.18 -1.08 -0.49 -0.50
8 99 691 -1 1 1.61 -3.87 0.01 -0.25
9 99 470 -1 1 1.89 -2.98 -0.59 -0.65
10 99 224 -1 1 2.07 -3.10 -1.12 -1.49
11 GLY_ab GLY_aR -1 1 1.07 4.78 0.57 0.88
12 GLY_ab GLY_pII -1 1 1.23 1.81 0.93 0.93
13 GLY_ab GLY_aL -1 1 2.44 5.14 0.82 1.15
14 GLY_ab GLY_b -1 1 2.14 -0.15 -0.24 -0.28
15 SER_ab SER_aR -1 1 1.47 4.70 0.47 0.92
16 SER_ab SER_pII -1 1 2.80 1.94 0.73 0.85
17 SER_ab SER_aL -1 1 2.27 5.38 0.95 1.44
18 SER_ab SER_b -1 1 2.74 -0.08 -0.17 -0.13
MD -0.43 -0.18 -0.21
MAD 3.06 0.70 0.90
RMSD 3.43 0.83 1.07