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The G2RC subset - Results for PWB6K

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.

PWB6K PWB6K-D3
# Result Res. - Ref. Result Res. - Ref.
1 -4.71 -3.7501 -4.16 -3.2024
2 -4.39 -2.3563 -4.55 -2.5160
3 1.23 3.7830 1.55 4.0957
4 -5.30 -1.4213 -5.12 -1.2448
5 -10.06 -3.0506 -10.09 -3.0844
6 -13.01 -3.0505 -12.98 -3.0225
7 -25.39 -5.2567 -25.84 -5.7071
8 -33.15 -7.7841 -33.35 -7.9758
9 -30.26 -3.8381 -30.26 -3.8350
10 -31.99 -5.1422 -32.17 -5.3236
11 -13.51 12.8200 -13.17 13.1623
12 -32.71 -3.4811 -32.85 -3.6174
13 -39.54 -6.8068 -40.04 -7.3077
14 -47.03 -13.1244 -47.23 -13.3163
15 -47.84 -8.9676 -47.85 -8.9825
16 -48.27 -1.1871 -48.58 -1.5002
17 -53.99 -5.5704 -54.09 -5.6657
18 -71.56 -11.0893 -71.52 -11.0458
19 -72.25 -7.4738 -72.29 -7.5053
20 -70.11 -1.3862 -70.07 -1.3486
21 -80.25 0.4936 -80.20 0.5371
22 -117.39 -8.3293 -117.70 -8.6426
23 -139.60 -5.3076 -139.60 -5.3067
24 -168.02 -16.4537 -168.74 -17.1690
25 -215.83 -3.1274 -215.82 -3.1175
MD -4.43 -4.51
MAD 5.80 5.93
RMSD 7.07 7.25