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S22 results

Density functional: B1P86

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 -0.83 -0.06 -0.18
2 02 02a -1 2 4.989 -0.36 0.24 0.07
3 03 03a -1 2 18.753 -0.07 1.89 1.66
4 04 04a -1 2 16.062 -1.16 1.01 0.77
5 05 05a -1 2 20.641 -1.92 0.94 0.86
6 06 06a 06b -1 1 1 16.934 -2.16 1.24 1.22
7 07 07a 07b -1 1 1 16.66 -2.87 0.85 0.76
8 08 08a -1 2 0.527 -0.99 -0.10 -0.24
9 09 09a -1 2 1.472 -1.93 -0.07 -0.31
10 10 10a 10b -1 1 1 1.448 -1.99 -0.01 -0.03
11 11 11a -1 2 2.654 -5.48 -0.06 0.74
12 12 12a -1 2 4.255 -5.83 -0.24 0.19
13 13 13a -1 2 9.805 -7.80 0.33 0.33
14 14 14a 14b -1 1 1 4.524 -7.87 -0.26 0.81
15 15 15a 15b -1 1 1 11.73 -11.02 -0.01 0.31
16 16 16a 16b -1 1 1 1.496 -0.79 0.14 0.10
17 17 17a 17b -1 1 1 3.275 -1.62 0.43 0.13
18 18 18a 18b -1 1 1 2.312 -1.90 0.17 0.01
19 19 19a 19b -1 1 1 4.541 -1.99 0.27 0.32
20 20 20a 20b -1 1 1 2.717 -3.20 0.01 0.25
21 21 21a 21b -1 1 1 5.627 -4.33 0.02 0.23
22 22 22a 22b -1 1 1 7.097 -3.70 0.04 -0.12
MD -3.17 0.31 0.36
MAD 3.17 0.38 0.44
RMSD 4.21 0.62 0.60