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S22 results

Density functional: B97-1

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 -0.17 0.48 0.34
2 02 02a -1 2 4.989 0.17 0.72 0.52
3 03 03a -1 2 18.753 -0.48 1.33 0.98
4 04 04a -1 2 16.062 -1.01 0.90 0.54
5 05 05a -1 2 20.641 -1.81 0.39 0.31
6 06 06a 06b -1 1 1 16.934 -1.91 0.61 0.62
7 07 07a 07b -1 1 1 16.66 -2.40 0.31 0.32
8 08 08a -1 2 0.527 -0.28 0.20 0.25
9 09 09a -1 2 1.472 -0.83 0.77 0.39
10 10 10a 10b -1 1 1 1.448 -1.12 0.30 0.29
11 11 11a -1 2 2.654 -4.07 -0.40 0.39
12 12 12a -1 2 4.255 -4.51 -0.41 -0.03
13 13 13a -1 2 9.805 -6.10 -0.17 -0.07
14 14 14a 14b -1 1 1 4.524 -6.29 -0.91 0.01
15 15 15a 15b -1 1 1 11.73 -9.29 -1.08 -0.79
16 16 16a 16b -1 1 1 1.496 -0.13 0.56 0.51
17 17 17a 17b -1 1 1 3.275 -0.75 0.77 0.59
18 18 18a 18b -1 1 1 2.312 -0.99 0.49 0.41
19 19 19a 19b -1 1 1 4.541 -1.29 0.74 0.50
20 20 20a 20b -1 1 1 2.717 -2.24 0.03 0.22
21 21 21a 21b -1 1 1 5.627 -3.16 -0.16 0.11
22 22 22a 22b -1 1 1 7.097 -2.72 0.01 -0.11
MD -2.34 0.25 0.29
MAD 2.35 0.53 0.38
RMSD 3.31 0.63 0.45