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The ISOL22 subset - Results for revPBE38

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.

revPBE38 revPBE38-D3
# Result Res. - Ref. Result Res. - Ref.
1 31.22 -9.3731 40.78 0.1944
2 12.17 0.4891 11.79 0.1144
3 35.58 0.6389 37.33 2.3912
4 31.12 5.2341 31.61 5.7195
5 13.38 -5.4121 18.48 -0.3079
6 29.51 11.2081 19.32 1.0181
7 17.91 -4.3958 20.23 -2.0751
8 5.58 -2.3307 6.50 -1.4124
9 38.49 0.3629 39.70 1.5659
10 -0.06 -1.0154 -0.12 -1.0778
11 31.49 -3.5868 31.93 -3.1524
12 4.48 -0.7170 5.13 -0.0693
13 0.47 -3.4009 2.00 -1.8693
14 24.44 1.8500 23.46 0.8672
15 11.84 0.7698 13.24 2.1732
16 15.36 -10.7229 18.31 -7.7660
17 14.75 -2.2702 13.92 -3.1045
18 5.81 1.2929 4.67 0.1475
19 9.88 -3.5046 12.36 -1.0157
20 -9.48 -9.9648 -3.54 -4.0179
21 21.06 -6.5454 23.03 -4.5763
22 13.09 -2.9562 14.86 -1.1911
MD -2.02 -0.79
MAD 4.00 2.08
RMSD 5.27 2.84