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The W4-08 and W4-08woMR subsets - Results for oPBE

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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
MD*, MAD*, RMSD*, max* and min* are the statistical values for the W4-08woMR subset.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.

oPBE oPBE-D
# Result Res. - Ref. Result Res. - Ref.
1 603.73 -3.2903 606.72 -0.3043
2 408.37 -2.5968 408.64 -2.3338
3 466.24 -4.7330 466.41 -4.5650
4 709.72 -3.3627 711.17 -1.9077
5 353.09 9.3407 353.24 9.4937
6 520.61 18.5710 520.86 18.8210
7 488.98 6.6989 489.67 7.3869
8 481.06 6.4313 481.78 7.1533
9 583.81 1.5069 584.90 2.5979
10 265.12 6.3429 265.15 6.3659
11 240.46 15.5968 240.47 15.6148
12 307.77 11.2418 307.89 11.3558
13 445.87 7.5908 446.59 8.3128
14 163.34 28.6231 163.40 28.6781
15 190.07 37.6978 190.37 37.9998
16 417.11 -13.8626 417.87 -13.0956
17 521.19 -14.7018 523.74 -12.1488
18 292.86 2.2788 292.91 2.3258
19 267.58 6.9571 267.64 7.0231
20 356.42 9.4750 356.61 9.6690
21 346.84 11.0871 346.91 11.1571
22 289.74 8.9582 289.88 9.0952
23 216.72 7.9351 216.84 8.0581
24 174.70 6.3396 174.92 6.5646
25 243.21 8.8594 243.70 9.3524
26 223.26 -2.0130 223.67 -1.5980
27 184.03 6.6695 184.10 6.7375
28 296.55 -16.1022 297.80 -14.8522
29 294.93 9.4798 295.04 9.5888
30 148.03 19.9088 148.11 19.9858
31 150.03 23.6385 150.18 23.7865
32 109.51 8.0495 109.58 8.1175
33 107.65 -1.8391 107.65 -1.8381
34 108.73 1.5209 108.73 1.5219
35 140.22 -1.4226 140.22 -1.4216
36 231.62 -1.3505 231.63 -1.3385
37 84.99 0.7687 84.99 0.7697
38 193.59 2.8520 193.73 2.9950
39 308.94 1.0658 309.18 1.3128
40 418.50 -1.9151 418.80 -1.6161
41 269.65 3.4866 269.73 3.5696
42 407.11 1.5913 407.30 1.7763
43 300.07 2.0515 300.13 2.1125
44 137.15 -9.8709 137.15 -9.8699
45 231.65 3.1745 231.66 3.1755
46 261.99 2.2613 261.99 2.2623
47 190.85 9.5029 190.85 9.5039
48 165.08 12.3304 165.08 12.3314
49 136.23 15.4076 136.23 15.4086
50 66.33 13.2469 66.33 13.2479
51 47.71 8.6744 47.72 8.6764
52 240.06 -2.2090 240.62 -1.6480
53 87.75 0.0187 87.75 0.0197
54 181.31 -2.5972 181.43 -2.4822
55 105.57 -1.9345 105.57 -1.9335
56 134.86 8.3914 134.86 8.3924
57 75.54 10.0906 75.54 10.0916
58 67.23 4.4350 67.24 4.4370
59 117.71 0.1167 117.71 0.1207
60 109.82 5.5736 109.83 5.5766
61 60.90 1.1479 60.90 1.1529
62 8.02 5.3527 8.10 5.4267
63 72.06 4.5971 72.06 4.6001
64 81.98 -3.0093 81.98 -3.0083
65 279.41 -1.8815 279.97 -1.3225
66 106.22 0.9819 106.22 0.9829
67 181.75 -0.7698 181.75 -0.7688
68 88.36 5.2611 88.36 5.2621
69 187.76 5.1697 187.78 5.1887
70 319.31 5.8928 319.39 5.9718
71 166.21 7.5611 166.23 7.5821
72 70.43 -3.1403 70.43 -3.1353
73 206.81 -6.3610 207.05 -6.1190
74 158.53 -5.2483 158.53 -5.2453
75 117.47 -5.1531 117.48 -5.1431
76 72.91 -1.0066 72.92 -1.0046
77 316.25 -8.7049 317.22 -7.7299
78 191.45 -1.6019 191.45 -1.6009
79 141.98 -0.7281 141.98 -0.7261
80 173.68 1.4613 173.68 1.4623
81 117.78 11.9646 117.79 11.9656
82 139.50 6.7841 139.51 6.7851
83 308.44 -0.6594 308.70 -0.4034
84 362.97 3.0414 363.12 3.1944
85 450.76 4.6768 451.10 5.0168
86 564.28 0.1753 564.95 0.8473
87 445.04 5.6017 445.48 6.0407
88 287.90 8.4828 287.94 8.5188
89 378.86 4.2048 379.01 4.3548
90 402.33 12.1924 402.37 12.2274
91 216.40 10.5133 216.42 10.5273
92 255.95 28.0722 255.97 28.0932
93 297.29 26.4370 297.32 26.4690
94 171.48 24.0541 171.50 24.0721
95 187.95 12.4222 187.97 12.4362
96 274.80 5.7078 275.00 5.9138
97 113.00 19.2227 113.05 19.2657
98 169.33 3.0953 169.35 3.1193
99 168.23 3.0983 168.36 3.2323
MD 4.96 5.18
MAD 7.43 7.39
RMSD 10.25 10.23
max 37.70 38.00
min -16.10 -14.85
MD* 3.37 3.62
MAD* 6.07 6.01
RMSD* 8.16 8.10
max* 28.07 28.09
min* -16.10 -14.85