back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to S22 main page   back to BP86 main page

S22 results

Density functional: BP86

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 -1.08 -0.04 -0.23
2 02 02a -1 2 4.989 -0.47 0.37 0.12
3 03 03a -1 2 18.753 -1.32 1.44 1.05
4 04 04a -1 2 16.062 -2.23 0.78 0.33
5 05 05a -1 2 20.641 -3.23 0.59 0.24
6 06 06a 06b -1 1 1 16.934 -2.82 1.69 1.35
7 07 07a 07b -1 1 1 16.66 -3.73 1.20 0.75
8 08 08a -1 2 0.527 -1.29 -0.17 -0.37
9 09 09a -1 2 1.472 -2.45 0.18 -0.37
10 10 10a 10b -1 1 1 1.448 -2.48 0.14 -0.12
11 11 11a -1 2 2.654 -6.23 0.85 1.30
12 12 12a -1 2 4.255 -6.78 0.68 0.72
13 13 13a -1 2 9.805 -9.46 1.34 0.64
14 14 14a 14b -1 1 1 4.524 -8.86 1.18 1.73
15 15 15a 15b -1 1 1 11.73 -13.15 1.57 0.99
16 16 16a 16b -1 1 1 1.496 -1.08 0.16 0.01
17 17 17a 17b -1 1 1 3.275 -2.06 0.66 0.17
18 18 18a 18b -1 1 1 2.312 -2.38 0.35 -0.03
19 19 19a 19b -1 1 1 4.541 -2.87 0.28 0.10
20 20 20a 20b -1 1 1 2.717 -3.92 0.28 0.18
21 21 21a 21b -1 1 1 5.627 -5.20 0.46 0.25
22 22 22a 22b -1 1 1 7.097 -4.59 0.37 -0.25
MD -3.99 0.65 0.39
MAD 3.99 0.67 0.51
RMSD 5.06 0.84 0.70