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The W4-08 subset - Results for SSB

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.

SSB SSB-D3
# Result Res. - Ref. Result Res. - Ref.
1 623.74 16.7231 624.32 17.2990
2 410.16 -0.8050 410.43 -0.5448
3 466.72 -4.2493 466.90 -4.0699
4 735.38 22.2960 735.95 22.8671
5 359.91 16.1610 359.96 16.2114
6 529.26 27.2179 529.48 27.4434
7 501.71 19.4255 501.97 19.6876
8 494.06 19.4345 494.30 19.6653
9 600.39 18.0945 600.78 18.4847
10 269.83 11.0518 269.86 11.0824
11 240.29 15.4255 240.30 15.4368
12 310.97 14.4424 311.04 14.5059
13 453.94 15.6580 454.18 15.9021
14 163.31 28.5893 163.39 28.6715
15 188.54 36.1694 188.74 36.3697
16 412.24 -18.7337 412.52 -18.4536
17 531.07 -4.8236 531.94 -3.9505
18 323.94 33.3559 323.96 33.3806
19 273.36 12.7387 273.43 12.8128
20 368.89 21.9488 369.11 22.1697
21 358.15 22.4007 358.22 22.4744
22 305.35 24.5739 305.47 24.6910
23 227.48 18.7006 227.59 18.8080
24 190.00 21.6404 190.17 21.8092
25 264.52 30.1671 264.92 30.5669
26 231.01 5.7378 231.28 6.0058
27 200.14 22.7763 200.23 22.8676
28 309.63 -3.0179 310.44 -2.2090
29 305.26 19.8088 305.41 19.9582
30 158.31 30.1900 158.39 30.2721
31 152.00 25.6136 152.17 25.7849
32 114.42 12.9592 114.51 13.0508
33 108.00 -1.4932 108.00 -1.4932
34 108.89 1.6755 108.89 1.6757
35 141.27 -0.3657 141.27 -0.3656
36 234.65 1.6806 234.65 1.6827
37 85.89 1.6699 85.89 1.6700
38 200.56 9.8162 200.57 9.8322
39 317.69 9.8152 317.72 9.8455
40 431.16 10.7442 431.21 10.7852
41 279.77 13.6131 279.82 13.6551
42 419.12 13.6049 419.22 13.7045
43 304.83 6.8145 304.84 6.8244
44 144.99 -2.0348 144.99 -2.0347
45 234.51 6.0259 234.51 6.0260
46 264.53 4.7997 264.53 4.7999
47 193.05 11.6990 193.05 11.6992
48 164.36 11.6116 164.36 11.6119
49 139.01 18.1892 139.01 18.1895
50 63.93 10.8528 63.93 10.8539
51 44.87 5.8312 44.87 5.8326
52 243.25 0.9841 243.32 1.0483
53 89.89 2.1630 89.89 2.1635
54 187.49 3.5822 187.51 3.5961
55 110.43 2.9334 110.43 2.9340
56 137.10 10.6325 137.10 10.6331
57 78.11 12.6569 78.11 12.6585
58 68.38 5.5756 68.38 5.5776
59 117.38 -0.2132 117.38 -0.2115
60 117.22 12.9733 117.23 12.9759
61 66.62 6.8737 66.63 6.8808
62 9.48 6.8091 9.59 6.9202
63 80.79 13.3329 80.79 13.3336
64 82.99 -1.9963 82.99 -1.9959
65 284.41 3.1244 284.48 3.1884
66 105.20 -0.0443 105.20 -0.0440
67 182.04 -0.4802 182.04 -0.4799
68 87.64 4.5416 87.64 4.5417
69 188.77 6.1783 188.77 6.1814
70 323.32 9.8983 323.36 9.9360
71 165.50 6.8480 165.53 6.8835
72 69.82 -3.7457 69.83 -3.7441
73 206.52 -6.6541 206.66 -6.5111
74 156.87 -6.9098 156.87 -6.9082
75 120.75 -1.8672 120.76 -1.8576
76 72.60 -1.3172 72.60 -1.3167
77 319.39 -5.5644 319.67 -5.2799
78 186.83 -6.2171 186.83 -6.2162
79 139.09 -3.6185 139.09 -3.6171
80 180.84 8.6210 180.84 8.6220
81 116.88 11.0563 116.88 11.0568
82 140.39 7.6686 140.39 7.6691
83 304.95 -4.1460 305.05 -4.0473
84 374.01 14.0788 374.06 14.1306
85 466.38 20.2980 466.54 20.4591
86 583.22 19.1154 583.49 19.3852
87 455.63 16.1874 455.77 16.3258
88 293.05 13.6298 293.10 13.6795
89 387.19 12.5281 387.29 12.6322
90 409.97 19.8346 410.02 19.8828
91 217.85 11.9572 217.87 11.9801
92 260.50 32.6228 260.54 32.6553
93 301.05 30.1998 301.11 30.2621
94 173.17 25.7397 173.20 25.7684
95 189.09 13.5588 189.11 13.5815
96 276.79 7.7008 276.89 7.7952
97 110.23 16.4537 110.29 16.5051
98 173.41 7.1789 173.45 7.2177
99 177.93 12.8030 178.02 12.8929
MD 10.44 10.54
MAD 12.02 12.06
RMSD 14.90 14.97