back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to S22 main page   back to B3P86 main page

S22 results

Density functional: B3P86

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 -0.80 -0.01 -0.13
2 02 02a -1 2 4.989 -0.30 0.33 0.16
3 03 03a -1 2 18.753 -0.20 1.81 1.60
4 04 04a -1 2 16.062 -1.26 0.97 0.75
5 05 05a -1 2 20.641 -2.04 0.89 0.80
6 06 06a 06b -1 1 1 16.934 -2.19 1.29 1.26
7 07 07a 07b -1 1 1 16.66 -2.92 0.88 0.78
8 08 08a -1 2 0.527 -0.97 -0.07 -0.20
9 09 09a -1 2 1.472 -1.93 -0.03 -0.26
10 10 10a 10b -1 1 1 1.448 -2.01 0.01 -0.02
11 11 11a -1 2 2.654 -5.56 -0.05 0.75
12 12 12a -1 2 4.255 -5.93 -0.25 0.21
13 13 13a -1 2 9.805 -7.97 0.31 0.33
14 14 14a 14b -1 1 1 4.524 -8.00 -0.26 0.81
15 15 15a 15b -1 1 1 11.73 -11.33 -0.11 0.24
16 16 16a 16b -1 1 1 1.496 -0.79 0.17 0.12
17 17 17a 17b -1 1 1 3.275 -1.64 0.46 0.16
18 18 18a 18b -1 1 1 2.312 -1.92 0.19 0.03
19 19 19a 19b -1 1 1 4.541 -2.11 0.21 0.27
20 20 20a 20b -1 1 1 2.717 -3.26 0.02 0.23
21 21 21a 21b -1 1 1 5.627 -4.42 0.01 0.19
22 22 22a 22b -1 1 1 7.097 -3.75 0.06 -0.11
MD -3.24 0.31 0.36
MAD 3.24 0.38 0.43
RMSD 4.30 0.61 0.59