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PCONF21 results

Density functional: HCTH

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 -5.34 -0.34 -2.12
2 99 357 -1 1 1.01 -2.92 -0.69 -1.99
3 99 366 -1 1 0.70 -7.67 -0.58 -1.53
4 99 215 -1 1 0.85 -4.29 -0.44 -1.81
5 99 300 -1 1 0.78 -6.83 -0.64 -1.14
6 99 114 -1 1 1.92 -2.94 -1.04 -2.06
7 99 412 -1 1 2.18 -2.54 -1.02 -1.20
8 99 691 -1 1 1.61 -6.95 -0.29 -1.32
9 99 470 -1 1 1.89 -5.68 -1.40 -1.78
10 99 224 -1 1 2.07 -4.95 -0.77 -2.22
11 GLY_ab GLY_aR -1 1 1.07 7.02 0.26 0.80
12 GLY_ab GLY_pII -1 1 1.23 2.18 0.57 0.62
13 GLY_ab GLY_aL -1 1 2.44 8.64 1.51 1.91
14 GLY_ab GLY_b -1 1 2.14 -0.90 -0.61 -0.65
15 SER_ab SER_aR -1 1 1.47 7.13 -0.07 0.76
16 SER_ab SER_pII -1 1 2.80 2.32 0.04 0.44
17 SER_ab SER_aL -1 1 2.27 9.88 2.03 2.81
18 SER_ab SER_b -1 1 2.74 -0.81 -0.65 -0.46
MD -0.81 -0.23 -0.61
MAD 4.94 0.72 1.43
RMSD 5.60 0.88 1.58