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The G21IP subset - Results for PTPSS

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.

PTPSS PTPSS-D3
# Result Res. - Ref. Result Res. - Ref.
1 313.65 -1.2550 313.65 -1.2550
2 125.23 1.9308 125.23 1.9308
3 208.83 -6.0677 208.83 -6.0677
4 197.51 7.1142 197.51 7.1142
5 262.30 2.7037 262.30 2.7037
6 335.07 -0.2332 335.07 -0.2332
7 318.40 4.6032 318.40 4.6032
8 401.36 -0.3405 401.36 -0.3405
9 118.72 0.2171 118.72 0.2171
10 174.79 -1.5097 174.79 -1.5097
11 138.58 0.5799 138.58 0.5799
12 187.48 -0.5234 187.48 -0.5234
13 240.69 -1.2102 240.69 -1.2102
14 238.51 -0.4930 238.51 -0.4930
15 297.92 -1.1757 297.92 -1.1757
16 293.56 -2.7833 293.53 -2.8128
17 233.10 -2.5865 233.09 -2.5982
18 301.11 0.1939 301.11 0.1939
19 289.11 -3.5418 289.10 -3.5439
20 368.01 -3.3025 368.01 -3.3027
21 253.64 -1.7459 253.70 -1.6858
22 234.29 0.1809 234.29 0.1809
23 227.73 1.3679 227.73 1.3671
24 225.39 -2.4313 225.32 -2.5004
25 238.64 -0.6610 238.64 -0.6611
26 292.36 -2.1018 292.36 -2.1020
27 261.02 -3.5664 261.00 -3.5827
28 240.09 -3.6176 240.08 -3.6319
29 322.59 -0.3994 322.59 -0.3994
30 357.03 -2.3390 357.03 -2.3390
31 275.31 -2.4178 275.31 -2.4176
32 246.69 3.8405 246.69 3.8405
33 215.19 -0.5446 215.19 -0.5436
34 262.02 -3.0642 262.02 -3.0612
35 289.00 -2.7027 289.00 -2.7016
36 263.32 2.1620 263.32 2.1623
MD -0.71 -0.72
MAD 2.10 2.10
RMSD 2.66 2.66