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S22 results

Density functional: BLYP

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 -0.54 0.18 0.12
2 02 02a -1 2 4.989 -0.00 0.58 0.47
3 03 03a -1 2 18.753 0.35 2.17 2.19
4 04 04a -1 2 16.062 -0.57 1.46 1.36
5 05 05a -1 2 20.641 -1.03 1.64 1.56
6 06 06a 06b -1 1 1 16.934 -2.20 0.90 0.88
7 07 07a 07b -1 1 1 16.66 -2.62 0.74 0.69
8 08 08a -1 2 0.527 -0.69 -0.02 -0.02
9 09 09a -1 2 1.472 -1.39 0.27 0.14
10 10 10a 10b -1 1 1 1.448 -1.75 0.06 -0.05
11 11 11a -1 2 2.654 -5.65 -0.94 -0.42
12 12 12a -1 2 4.255 -5.71 -0.85 -0.43
13 13 13a -1 2 9.805 -6.87 0.23 0.29
14 14 14a 14b -1 1 1 4.524 -8.21 -1.52 -0.83
15 15 15a 15b -1 1 1 11.73 -10.52 -0.79 -0.47
16 16 16a 16b -1 1 1 1.496 -0.48 0.35 0.31
17 17 17a 17b -1 1 1 3.275 -1.31 0.48 0.33
18 18 18a 18b -1 1 1 2.312 -1.59 0.27 0.12
19 19 19a 19b -1 1 1 4.541 -1.60 0.63 0.57
20 20 20a 20b -1 1 1 2.717 -2.91 0.08 0.01
21 21 21a 21b -1 1 1 5.627 -4.09 -0.17 -0.17
22 22 22a 22b -1 1 1 7.097 -2.98 0.43 0.17
MD -2.83 0.28 0.31
MAD 2.87 0.67 0.53
RMSD 3.99 0.88 0.75