back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to S22 main page   back to MPW1KCIS main page

S22 results

Density functional: MPW1KCIS

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 0.13 0.03
2 02 02a -1 2 4.989 -0.35 0.43 0.25
3 03 03a -1 2 18.753 -1.70 0.88 0.74
4 04 04a -1 2 16.062 -2.27 0.47 0.21
5 05 05a -1 2 20.641 -3.09 0.28 0.12
6 06 06a 06b -1 1 1 16.934 -3.02 0.81 0.75
7 07 07a 07b -1 1 1 16.66 -3.80 0.38 0.23
8 08 08a -1 2 0.527 -0.75 -0.03 0.02
9 09 09a -1 2 1.472 -1.81 0.50 0.06
10 10 10a 10b -1 1 1 1.448 -1.97 0.16 0.05
11 11 11a -1 2 2.654 -5.77 -0.32 0.42
12 12 12a -1 2 4.255 -6.39 -0.43 0.05
13 13 13a -1 2 9.805 -8.81 -0.17 -0.11
14 14 14a 14b -1 1 1 4.524 -8.60 -0.67 0.24
15 15 15a 15b -1 1 1 11.73 -12.80 -0.81 -0.48
16 16 16a 16b -1 1 1 1.496 -0.62 0.39 0.32
17 17 17a 17b -1 1 1 3.275 -1.57 0.64 0.46
18 18 18a 18b -1 1 1 2.312 -1.83 0.35 0.22
19 19 19a 19b -1 1 1 4.541 -2.32 0.61 0.42
20 20 20a 20b -1 1 1 2.717 -3.29 0.18 0.16
21 21 21a 21b -1 1 1 5.627 -4.59 0.01 0.09
22 22 22a 22b -1 1 1 7.097 -4.18 0.01 -0.41
MD -3.65 0.17 0.17
MAD 3.65 0.39 0.26
RMSD 4.77 0.47 0.34