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PCONF21 results

Density functional: revTPSS

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 -4.02 -0.85 -1.27
2 99 357 -1 1 1.01 -2.79 -1.31 -1.73
3 99 366 -1 1 0.70 -4.32 0.62 0.49
4 99 215 -1 1 0.85 -3.45 -0.96 -1.27
5 99 300 -1 1 0.78 -3.86 0.37 0.45
6 99 114 -1 1 1.92 -2.59 -1.26 -1.67
7 99 412 -1 1 2.18 -1.10 -0.31 -0.38
8 99 691 -1 1 1.61 -4.05 0.50 0.23
9 99 470 -1 1 1.89 -2.62 0.17 0.19
10 99 224 -1 1 2.07 -3.40 -0.96 -1.43
11 GLY_ab GLY_aR -1 1 1.07 4.33 -0.54 -0.30
12 GLY_ab GLY_pII -1 1 1.23 1.71 0.67 0.64
13 GLY_ab GLY_aL -1 1 2.44 4.42 -0.62 -0.35
14 GLY_ab GLY_b -1 1 2.14 -0.78 -0.81 -0.88
15 SER_ab SER_aR -1 1 1.47 4.35 -0.65 -0.17
16 SER_ab SER_pII -1 1 2.80 2.09 0.63 0.77
17 SER_ab SER_aL -1 1 2.27 4.79 -0.50 0.05
18 SER_ab SER_b -1 1 2.74 -0.46 -0.54 -0.47
MD -0.65 -0.35 -0.40
MAD 3.06 0.68 0.71
RMSD 3.34 0.74 0.88