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S22 results

Density functional: revPBE

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 01 01a -1 2 3.133 -1.45 -0.03 -0.17
2 02 02a -1 2 4.989 -1.13 0.01 -0.16
3 03 03a -1 2 18.753 -4.43 -0.95 -0.89
4 04 04a -1 2 16.062 -4.70 -1.02 -1.13
5 05 05a -1 2 20.641 -5.83 -1.41 -1.34
6 06 06a 06b -1 1 1 16.934 -5.24 -0.13 0.04
7 07 07a 07b -1 1 1 16.66 -6.18 -0.68 -0.56
8 08 08a -1 2 0.527 -0.98 0.09 0.11
9 09 09a -1 2 1.472 -2.57 0.47 0.12
10 10 10a 10b -1 1 1 1.448 -2.67 0.14 0.07
11 11 11a -1 2 2.654 -7.24 -0.05 0.75
12 12 12a -1 2 4.255 -8.03 -0.25 0.30
13 13 13a -1 2 9.805 -11.32 -0.09 0.15
14 14 14a 14b -1 1 1 4.524 -10.60 -0.22 0.80
15 15 15a 15b -1 1 1 11.73 -16.28 -0.71 -0.17
16 16 16a 16b -1 1 1 1.496 -1.06 0.31 0.26
17 17 17a 17b -1 1 1 3.275 -2.36 0.64 0.46
18 18 18a 18b -1 1 1 2.312 -2.59 0.37 0.24
19 19 19a 19b -1 1 1 4.541 -3.44 0.44 0.27
20 20 20a 20b -1 1 1 2.717 -4.38 0.20 0.23
21 21 21a 21b -1 1 1 5.627 -5.98 0.26 0.34
22 22 22a 22b -1 1 1 7.097 -6.02 -0.59 -0.81
MD -5.20 -0.15 -0.05
MAD 5.20 0.41 0.43
RMSD 6.39 0.55 0.56