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S22 results

Density functional: OPBE

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 -2.89 -0.68 -0.72
2 02 02a -1 2 4.989 -2.76 -0.88 -1.01
3 03 03a -1 2 18.753 -7.40 -1.93 -1.20
4 04 04a -1 2 16.062 -7.77 -2.07 -1.79
5 05 05a -1 2 20.641 -9.11 -2.51 -1.91
6 06 06a 06b -1 1 1 16.934 -8.27 -0.82 0.02
7 07 07a 07b -1 1 1 16.66 -9.46 -1.51 -0.72
8 08 08a -1 2 0.527 -1.55 -0.15 -0.04
9 09 09a -1 2 1.472 -3.99 0.20 0.12
10 10 10a 10b -1 1 1 1.448 -3.99 -0.18 -0.05
11 11 11a -1 2 2.654 -10.23 -0.52 0.79
12 12 12a -1 2 4.255 -11.29 -0.64 0.53
13 13 13a -1 2 9.805 -15.86 -0.46 0.63
14 14 14a 14b -1 1 1 4.524 -15.00 -0.87 0.90
15 15 15a 15b -1 1 1 11.73 -22.85 -1.43 0.38
16 16 16a 16b -1 1 1 1.496 -1.76 0.12 0.18
17 17 17a 17b -1 1 1 3.275 -3.75 0.47 0.55
18 18 18a 18b -1 1 1 2.312 -3.87 0.18 0.27
19 19 19a 19b -1 1 1 4.541 -4.94 0.68 0.84
20 20 20a 20b -1 1 1 2.717 -6.05 0.23 0.59
21 21 21a 21b -1 1 1 5.627 -8.14 0.64 1.16
22 22 22a 22b -1 1 1 7.097 -8.92 -1.28 -1.16
MD -7.72 -0.61 -0.07
MAD 7.72 0.84 0.71
RMSD 9.23 1.07 0.87