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The W4-08 subset - Results for rPW86PBE

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.

rPW86PBE rPW86PBE-D3
# Result Res. - Ref. Result Res. - Ref.
1 598.54 -8.4828 599.26 -7.7602
2 408.44 -2.5329 408.78 -2.1936
3 467.23 -3.7450 467.46 -3.5102
4 703.12 -9.9573 703.82 -9.2584
5 355.21 11.4643 355.28 11.5301
6 531.66 29.6226 531.94 29.8961
7 487.32 5.0402 487.64 5.3613
8 479.56 4.9270 479.85 5.2175
9 580.18 -2.1202 580.66 -1.6361
10 263.48 4.6954 263.52 4.7356
11 245.37 20.5067 245.38 20.5215
12 310.60 14.0690 310.68 14.1461
13 445.18 6.8987 445.48 7.2048
14 163.43 28.7120 163.54 28.8198
15 189.71 37.3434 189.96 37.5925
16 419.02 -11.9513 419.35 -11.6172
17 512.00 -23.8871 513.09 -22.7989
18 292.05 1.4740 292.09 1.5069
19 266.57 5.9536 266.67 6.0506
20 354.08 7.1374 354.37 7.4266
21 347.38 11.6297 347.48 11.7267
22 289.53 8.7466 289.68 8.9016
23 215.26 6.4765 215.40 6.6177
24 172.65 4.2909 172.87 4.5140
25 240.79 6.4438 241.32 6.9729
26 224.56 -0.7106 224.90 -0.3671
27 182.44 5.0803 182.56 5.2012
28 294.16 -18.4893 295.20 -17.4506
29 299.09 13.6353 299.28 13.8318
30 146.40 18.2768 146.50 18.3842
31 149.95 23.5572 150.17 23.7818
32 108.63 7.1727 108.75 7.2939
33 104.11 -5.3770 104.11 -5.3770
34 107.95 0.7362 107.95 0.7363
35 137.34 -4.2997 137.34 -4.2996
36 228.11 -4.8587 228.11 -4.8560
37 84.79 0.5669 84.79 0.5671
38 191.26 0.5237 191.28 0.5445
39 306.04 -1.8251 306.08 -1.7857
40 413.67 -6.7485 413.72 -6.6952
41 271.41 5.2518 271.47 5.3069
42 407.98 2.4577 408.10 2.5803
43 298.13 0.1068 298.14 0.1197
44 139.86 -7.1560 139.86 -7.1558
45 243.62 15.1381 243.62 15.1382
46 263.25 3.5164 263.25 3.5167
47 195.74 14.3898 195.74 14.3900
48 168.15 15.3984 168.15 15.3987
49 134.92 14.0955 134.92 14.0959
50 65.97 12.8912 65.97 12.8926
51 46.62 7.5778 46.62 7.5797
52 235.47 -6.8032 235.55 -6.7197
53 85.91 -1.8231 85.91 -1.8225
54 177.11 -6.7963 177.13 -6.7782
55 102.77 -4.7284 102.77 -4.7276
56 134.48 8.0052 134.48 8.0060
57 75.19 9.7396 75.19 9.7418
58 66.10 3.3042 66.11 3.3069
59 118.69 1.0972 118.69 1.0994
60 108.96 4.7145 108.97 4.7179
61 59.34 -0.4130 59.35 -0.4036
62 8.91 6.2380 9.06 6.3854
63 72.88 5.4163 72.88 5.4172
64 81.00 -3.9941 81.00 -3.9936
65 277.08 -4.2084 277.16 -4.1252
66 110.88 5.6356 110.88 5.6360
67 182.25 -0.2690 182.25 -0.2685
68 89.38 6.2757 89.38 6.2758
69 188.04 5.4527 188.05 5.4568
70 323.20 9.7798 323.25 9.8291
71 164.17 5.5158 164.21 5.5625
72 69.12 -4.4477 69.12 -4.4456
73 202.33 -10.8434 202.49 -10.6773
74 160.15 -3.6308 160.15 -3.6286
75 117.31 -5.3143 117.32 -5.3015
76 71.53 -2.3915 71.53 -2.3908
77 310.30 -14.6516 310.66 -14.2903
78 193.05 0.0030 193.05 0.0042
79 142.95 0.2418 142.95 0.2436
80 173.97 1.7497 173.97 1.7510
81 122.57 16.7459 122.57 16.7466
82 139.31 6.5861 139.31 6.5868
83 312.88 3.7765 313.00 3.8984
84 362.94 3.0057 363.00 3.0735
85 449.43 3.3486 449.62 3.5445
86 561.41 -2.6862 561.74 -2.3569
87 445.05 5.6142 445.23 5.7862
88 287.96 8.5350 288.02 8.6003
89 377.33 2.6731 377.47 2.8096
90 403.70 13.5581 403.76 13.6213
91 217.62 11.7251 217.65 11.7552
92 258.20 30.3175 258.24 30.3602
93 302.99 32.1402 303.07 32.2220
94 170.49 23.0596 170.53 23.0973
95 186.29 10.7568 186.32 10.7866
96 271.58 2.4868 271.70 2.6091
97 111.81 18.0325 111.88 18.0999
98 166.94 0.7081 166.99 0.7592
99 165.43 0.3025 165.55 0.4205
MD 4.62 4.74
MAD 8.36 8.35
RMSD 11.40 11.39