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S22 results

Density functional: XLYP

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 -0.81 0.43 0.22
2 02 02a -1 2 4.989 -0.22 0.78 0.54
3 03 03a -1 2 18.753 -2.82 0.22 0.25
4 04 04a -1 2 16.062 -3.12 0.13 -0.04
5 05 05a -1 2 20.641 -3.98 -0.04 -0.07
6 06 06a 06b -1 1 1 16.934 -3.95 0.63 0.62
7 07 07a 07b -1 1 1 16.66 -4.72 0.21 0.15
8 08 08a -1 2 0.527 -0.86 0.14 0.06
9 09 09a -1 2 1.472 -2.13 0.62 0.14
10 10 10a 10b -1 1 1 1.448 -2.38 0.18 0.02
11 11 11a -1 2 2.654 -6.86 -0.32 0.47
12 12 12a -1 2 4.255 -7.31 -0.27 0.39
13 13 13a -1 2 9.805 -9.85 0.30 0.58
14 14 14a 14b -1 1 1 4.524 -9.91 -0.50 0.59
15 15 15a 15b -1 1 1 11.73 -14.55 -0.49 0.23
16 16 16a 16b -1 1 1 1.496 -0.87 0.37 0.26
17 17 17a 17b -1 1 1 3.275 -2.04 0.66 0.42
18 18 18a 18b -1 1 1 2.312 -2.31 0.37 0.15
19 19 19a 19b -1 1 1 4.541 -3.20 0.24 0.14
20 20 20a 20b -1 1 1 2.717 -4.09 0.04 0.00
21 21 21a 21b -1 1 1 5.627 -5.67 -0.07 -0.09
22 22 22a 22b -1 1 1 7.097 -4.78 0.12 -0.26
MD -4.38 0.17 0.22
MAD 4.38 0.32 0.26
RMSD 5.57 0.39 0.33