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The PA subset - Results for MPWB1K

All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.

MPWB1K MPWB1K-D3
# Result Res. - Ref. Result Res. - Ref.
1 171.24 3.4422 171.31 3.5111
2 198.08 4.6787 198.22 4.8242
3 215.38 5.6833 215.53 5.8331
4 226.30 6.5962 226.45 6.7483
5 213.46 1.5597 213.48 1.5809
6 173.79 2.1949 173.81 2.2071
7 161.29 3.8872 161.35 3.9468
8 156.90 0.1024 157.04 0.2353
9 193.55 0.8460 193.77 1.0727
10 175.09 0.8872 175.14 0.9404
11 138.47 0.6691 138.49 0.6895
12 105.59 -0.7092 105.59 -0.7091
MD 2.49 2.57
MAD 2.60 2.69
RMSD 3.35 3.43