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

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.

PBE PBE-D
# Result Res. - Ref. Result Res. - Ref.
1 608.10 1.0767 611.54 4.5237
2 417.97 6.9970 418.35 7.3820
3 481.08 10.1126 481.34 10.3706
4 716.71 3.6266 718.26 5.1806
5 359.47 15.7232 359.70 15.9522
6 538.42 36.3824 538.72 36.6774
7 496.15 13.8718 496.87 14.5888
8 487.26 12.6332 488.05 13.4232
9 590.79 8.4867 591.90 9.5977
10 276.18 17.3967 276.21 17.4307
11 247.03 22.1721 247.06 22.1981
12 314.34 17.8067 314.44 17.9087
13 452.90 14.6188 453.59 15.3118
14 174.65 39.9259 174.73 40.0089
15 205.88 53.5145 206.18 53.8095
16 427.19 -3.7759 427.85 -3.1169
17 520.49 -15.4014 522.50 -13.3874
18 309.44 18.8607 309.50 18.9217
19 280.36 19.7421 280.46 19.8411
20 375.66 28.7212 375.95 29.0132
21 359.47 23.7192 359.58 23.8262
22 301.30 20.5245 301.51 20.7295
23 228.43 19.6495 228.61 19.8265
24 185.34 16.9811 185.65 17.2891
25 259.43 25.0849 260.15 25.8049
26 229.86 4.5922 230.24 4.9672
27 194.04 16.6830 194.15 16.7860
28 306.45 -6.1974 307.60 -5.0544
29 306.63 21.1846 306.80 21.3486
30 161.02 32.8974 161.13 33.0104
31 160.21 33.8219 160.42 34.0299
32 119.43 17.9749 119.54 18.0779
33 104.28 -5.2097 104.28 -5.2087
34 109.66 2.4546 109.67 2.4556
35 141.69 0.0460 141.69 0.0470
36 233.87 0.8988 233.89 0.9158
37 84.56 0.3387 84.56 0.3397
38 194.50 3.7625 194.69 3.9495
39 309.97 2.0999 310.34 2.4679
40 420.02 -0.3981 420.48 0.0609
41 276.97 10.8086 277.09 10.9316
42 414.79 9.2691 415.05 9.5281
43 301.80 3.7760 301.89 3.8670
44 143.90 -3.1214 143.90 -3.1204
45 237.72 9.2363 237.72 9.2373
46 268.91 9.1847 268.92 9.1857
47 197.43 16.0846 197.44 16.0856
48 171.84 19.0920 171.84 19.0930
49 143.41 22.5889 143.41 22.5899
50 71.80 18.7240 71.81 18.7250
51 52.67 13.6333 52.68 13.6353
52 239.30 -2.9712 239.94 -2.3342
53 88.02 0.2923 88.02 0.2933
54 182.14 -1.7689 182.30 -1.6079
55 106.43 -1.0738 106.43 -1.0728
56 141.09 14.6233 141.09 14.6243
57 81.24 15.7934 81.25 15.7954
58 72.21 9.4101 72.21 9.4131
59 121.69 4.0955 121.69 4.0995
60 115.23 10.9770 115.23 10.9810
61 65.42 5.6696 65.43 5.6766
62 9.66 6.9903 9.77 7.1043
63 76.86 9.4028 76.87 9.4058
64 81.07 -3.9169 81.07 -3.9159
65 278.35 -2.9380 278.99 -2.3020
66 111.94 6.7009 111.94 6.7019
67 186.77 4.2512 186.77 4.2522
68 88.32 5.2210 88.32 5.2220
69 188.38 5.7888 188.41 5.8168
70 326.25 12.8285 326.37 12.9465
71 172.20 13.5451 172.23 13.5761
72 69.11 -4.4607 69.12 -4.4537
73 203.46 -9.7076 203.65 -9.5196
74 162.34 -1.4428 162.34 -1.4388
75 120.71 -1.9136 120.72 -1.9006
76 71.90 -2.0191 71.90 -2.0161
77 313.66 -11.2880 314.42 -10.5320
78 196.45 3.4034 196.46 3.4054
79 145.91 3.1967 145.91 3.1997
80 179.38 7.1613 179.38 7.1633
81 122.63 16.8065 122.63 16.8075
82 144.91 12.1899 144.91 12.1909
83 315.81 6.7056 316.06 6.9556
84 369.41 9.4805 369.64 9.7095
85 457.85 11.7680 458.27 12.1880
86 571.51 7.4081 572.25 8.1481
87 451.92 12.4794 452.40 12.9574
88 295.11 15.6946 295.17 15.7486
89 385.88 11.2189 386.10 11.4449
90 416.14 26.0036 416.20 26.0566
91 223.10 17.2141 223.12 17.2341
92 269.53 41.6541 269.57 41.6851
93 310.71 39.8582 310.76 39.9062
94 184.57 37.1384 184.60 37.1654
95 194.94 19.4094 194.96 19.4294
96 281.94 12.8546 282.13 13.0386
97 123.30 29.5169 123.36 29.5819
98 175.32 9.0881 175.35 9.1241
99 173.52 8.3925 173.71 8.5775
MD 11.35 11.59
MAD 12.92 13.03
RMSD 16.74 16.83
max 53.51 53.81
min -15.40 -13.39
MD* 9.25 9.51
MAD* 11.04 11.15
RMSD* 14.12 14.20
max* 41.65 41.69
min* -15.40 -13.39