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The RSE43 subset - Results for XYG3

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.

XYG3
# Result Res. - Ref.
1 -15.27 -0.0659
2 1.31 -0.5860
3 6.88 0.0771
4 -0.81 -7.8134
5 -0.16 -0.2591
6 1.16 -0.2361
7 -3.19 0.0060
8 -1.69 -0.3929
9 -2.07 -0.2735
10 -18.13 -0.6341
11 -10.30 -0.3010
12 -8.63 -0.0255
13 -6.78 -0.4771
14 -6.85 -0.5476
15 -6.96 -0.3564
16 -6.79 -0.3898
17 -3.24 -0.2370
18 -4.17 -0.2742
19 -12.91 -0.9054
20 4.52 -0.1753
21 -13.51 -0.9119
22 -11.19 -0.0851
23 -9.44 -0.8413
24 -13.58 -0.7803
25 -3.68 -0.3771
26 -4.07 -0.1666
27 -3.24 -0.5355
28 -6.11 -0.2148
29 -6.47 -0.2697
30 -4.70 -0.4973
31 0.49 -0.2149
32 -11.96 -1.1570
33 -9.31 -0.9078
34 2.18 -0.5248
35 -10.51 -1.1133
36 -0.86 -0.8633
37 -3.88 -0.9769
38 -23.99 -1.4879
39 -25.89 -1.7885
40 -27.29 -1.8862
41 -13.17 -0.0731
42 -7.12 -0.7187
43 -2.51 -0.2066
MD -0.71
MAD 0.71
RMSD 1.38