back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to S22 main page   back to MPWKCIS1K main page

S22 results

Density functional: MPWKCIS1K

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 -0.73 0.04 -0.09
2 02 02a -1 2 4.989 -0.34 0.30 0.10
3 03 03a -1 2 18.753 -0.53 1.53 1.36
4 04 04a -1 2 16.062 -1.34 0.91 0.65
5 05 05a -1 2 20.641 -1.95 0.94 0.73
6 06 06a 06b -1 1 1 16.934 -2.50 0.82 0.69
7 07 07a 07b -1 1 1 16.66 -3.10 0.50 0.33
8 08 08a -1 2 0.527 -0.69 -0.04 -0.01
9 09 09a -1 2 1.472 -1.50 0.38 0.08
10 10 10a 10b -1 1 1 1.448 -1.71 0.20 0.07
11 11 11a -1 2 2.654 -5.36 -0.51 0.37
12 12 12a -1 2 4.255 -5.77 -0.64 0.02
13 13 13a -1 2 9.805 -7.59 -0.14 0.16
14 14 14a 14b -1 1 1 4.524 -8.00 -1.03 0.11
15 15 15a 15b -1 1 1 11.73 -11.21 -0.90 -0.26
16 16 16a 16b -1 1 1 1.496 -0.45 0.42 0.37
17 17 17a 17b -1 1 1 3.275 -1.28 0.60 0.42
18 18 18a 18b -1 1 1 2.312 -1.55 0.39 0.23
19 19 19a 19b -1 1 1 4.541 -1.61 0.84 0.70
20 20 20a 20b -1 1 1 2.717 -2.81 0.31 0.29
21 21 21a 21b -1 1 1 5.627 -3.95 0.14 0.18
22 22 22a 22b -1 1 1 7.097 -3.49 0.17 -0.19
MD -3.07 0.24 0.29
MAD 3.07 0.54 0.34
RMSD 4.16 0.65 0.46