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PNICO23 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 1 1a 1b -1 1 1 1.43 -0.83 -0.31 0.07
2 2 2a 2b -1 1 1 8.02 0.24 0.82 1.68
3 3 3a 3b -1 1 1 0.64 -0.83 -0.26 0.13
4 4 4a 4b -1 1 1 4.26 -0.88 -0.18 0.58
5 5 5a 5b -1 1 1 2.86 -2.46 -0.83 0.06
6 6 6a 6b -1 1 1 1.32 -0.94 -0.29 -0.02
7 7 7a 7b -1 1 1 4.29 -0.83 -0.18 0.50
8 8 8a 8b -1 1 1 2.63 -1.19 -0.55 0.00
9 9 9a 9b -1 1 1 4.91 -1.22 -0.12 0.65
10 10 10a 10b -1 1 1 2.21 -1.16 -0.57 -0.06
11 11 11a 11b -1 1 1 1.40 -1.04 -0.50 -0.00
12 12 12a 12b -1 1 1 2.62 -1.02 -0.42 0.24
13 13 13a 13b -1 1 1 3.98 -0.58 0.07 -0.22
14 14 14a 14b -1 1 1 4.10 -0.56 -0.05 0.59
15 15 15a 15b -1 1 1 4.34 -0.37 0.23 -0.02
16 16 16a 16b -1 1 1 1.78 -0.58 -0.06 -0.04
17 17 17a 17b -1 1 1 7.10 -0.20 0.52 0.52
18 18 18a 18b -1 1 1 2.35 -0.58 -0.07 -0.03
19 19 19a 19b -1 1 1 5.95 -0.47 0.23 0.27
20 20 20a 20b -1 1 1 8.18 0.07 0.82 0.84
21 21 21a 21b -1 1 1 4.92 -0.43 0.20 0.24
22 22 22a 22b -1 1 1 8.03 -0.53 0.51 0.47
23 23 23a 23b -1 1 1 10.97 -0.54 0.83 0.78
MD -0.74 -0.01 0.32
MAD 0.76 0.37 0.35
RMSD 0.90 0.46 0.52