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S22 results

Density functional: MPWB1K

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 -0.47 -0.02 -0.16
2 02 02a -1 2 4.989 -0.34 0.03 -0.14
3 03 03a -1 2 18.753 -0.23 1.00 0.64
4 04 04a -1 2 16.062 -1.12 0.21 -0.13
5 05 05a -1 2 20.641 -1.83 -0.07 -0.31
6 06 06a 06b -1 1 1 16.934 -2.45 -0.45 -0.61
7 07 07a 07b -1 1 1 16.66 -2.99 -0.79 -1.00
8 08 08a -1 2 0.527 -0.16 0.21 0.22
9 09 09a -1 2 1.472 -0.46 0.66 0.37
10 10 10a 10b -1 1 1 1.448 -1.11 -0.00 -0.05
11 11 11a -1 2 2.654 -3.31 -0.53 0.15
12 12 12a -1 2 4.255 -3.19 -0.25 0.09
13 13 13a -1 2 9.805 -4.48 -0.18 -0.07
14 14 14a 14b -1 1 1 4.524 -4.64 -0.62 0.18
15 15 15a 15b -1 1 1 11.73 -5.51 0.47 0.66
16 16 16a 16b -1 1 1 1.496 -0.41 0.09 0.06
17 17 17a 17b -1 1 1 3.275 -0.71 0.37 0.18
18 18 18a 18b -1 1 1 2.312 -0.87 0.24 0.15
19 19 19a 19b -1 1 1 4.541 -0.57 0.86 0.67
20 20 20a 20b -1 1 1 2.717 -1.72 0.12 0.22
21 21 21a 21b -1 1 1 5.627 -2.56 -0.14 -0.03
22 22 22a 22b -1 1 1 7.097 -2.46 -0.26 -0.48
MD -1.89 0.04 0.03
MAD 1.89 0.34 0.30
RMSD 2.45 0.45 0.39