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The BHPERI subset - Results for B2PLYP

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. J. Chem. Theory Comput. 2011, 7, 291-309.

B2PLYP B2PLYP-D3
# Result Res. - Ref. Result Res. - Ref.
1 33.84 -1.4988 33.85 -1.4929
2 29.70 -1.2247 29.41 -1.5100
3 26.74 -1.5586 26.88 -1.4186
4 38.21 -1.3503 38.12 -1.4431
5 26.64 -1.5396 26.76 -1.4158
6 33.85 -1.7856 33.04 -2.6019
7 22.60 0.4625 20.03 -2.1117
8 19.26 1.0008 16.50 -1.7610
9 16.72 6.9201 12.66 2.8615
10 21.59 -1.9559 21.48 -2.0674
11 27.29 0.9950 26.01 -0.2869
12 20.00 1.8955 18.65 0.5519
13 14.95 2.7465 13.30 1.0950
14 12.35 1.2550 10.82 -0.2753
15 7.07 1.7663 5.49 0.1936
16 5.76 1.7592 4.01 0.0078
17 13.60 2.1017 11.67 0.1709
18 6.71 2.7088 4.61 0.6062
19 1.63 3.0295 -0.51 0.8944
20 19.32 4.3379 16.58 1.5974
21 17.68 4.1526 15.00 1.4659
22 25.22 5.4150 22.88 3.0733
23 31.04 5.6854 28.52 3.1619
24 23.35 5.2536 20.76 2.6582
25 23.31 5.1160 20.46 2.2645
26 34.12 6.0438 31.38 3.3095
MD 1.99 0.29
MAD 2.83 1.55
RMSD 3.37 1.84