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The MB08-165 subset - 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.
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.
1 116.37 -12.6107 117.62 -11.3657
2 22.09 11.8869 25.14 14.9419
3 -32.39 32.1320 -23.60 40.9231
4 65.35 1.1380 69.51 5.2900
5 107.44 4.0958 109.48 6.1349
6 111.61 16.7500 114.30 19.4410
7 -76.52 7.2768 -76.45 7.3458
8 -84.25 3.6087 -79.84 8.0227
9 125.11 23.2548 127.53 25.6709
10 63.67 -9.7596 67.26 -6.1736
11 -46.75 23.1813 -44.28 25.6444
12 13.89 7.5945 15.06 8.7715
13 -1.23 6.4935 0.40 8.1295
14 210.97 -1.8693 221.76 8.9248
15 156.03 -11.7541 158.65 -9.1390
16 74.30 3.6514 80.51 9.8574
17 89.71 -4.0885 91.79 -2.0045
18 1.32 3.4646 2.23 4.3726
19 91.98 12.1738 96.32 16.5138
20 308.64 -6.4935 319.52 4.3876
21 132.32 -13.0634 134.35 -11.0304
22 84.59 2.5704 87.89 5.8675
23 34.53 1.1237 42.46 9.0548
24 172.90 6.2749 176.05 9.4330
25 -29.20 5.5989 -26.80 8.0019
26 -45.65 8.2777 -44.68 9.2417
27 -62.80 1.4570 -62.87 1.3900
28 234.39 6.0982 237.06 8.7672
29 121.94 -19.5857 125.79 -15.7307
30 17.95 23.1907 19.49 24.7258
31 191.00 -8.3560 192.45 -6.9010
32 330.03 -16.7377 343.69 -3.0786
33 234.00 -12.8330 235.48 -11.3580
34 -4.08 5.6336 4.25 13.9676
35 -5.23 -0.3172 -1.03 3.8828
36 -38.41 -3.9819 -28.03 6.4050
37 -192.31 7.0514 -190.17 9.1924
38 60.23 18.5788 61.77 20.1109
39 33.90 8.3807 36.93 11.4028
40 160.40 15.4264 169.11 24.1324
41 273.89 0.7567 278.72 5.5858
42 308.98 -7.1044 317.77 1.6906
43 22.68 -9.1656 26.88 -4.9676
44 4.35 0.6011 5.14 1.3871
45 65.70 0.1569 70.21 4.6609
46 46.07 9.4458 50.45 13.8277
47 59.00 9.4836 71.69 22.1746
48 84.73 -11.6009 86.69 -9.6339
49 91.58 -1.9201 95.81 2.3079
50 57.67 -4.9537 60.16 -2.4576
51 93.36 5.0617 102.91 14.6128
52 -10.28 2.4108 -9.50 3.1949
53 45.64 -2.3415 45.86 -2.1245
54 31.55 14.6044 34.95 18.0064
55 398.40 -35.2634 404.58 -29.0844
56 237.64 -10.8164 248.68 0.2206
57 65.65 0.3487 70.01 4.7147
58 23.18 9.9600 27.04 13.8150
59 45.53 -4.2901 47.39 -2.4241
60 282.25 0.1325 285.38 3.2596
61 93.08 -3.8555 96.08 -0.8555
62 2.63 0.4240 3.73 1.5160
63 313.77 -17.3278 319.04 -12.0588
64 -36.97 8.3837 -35.67 9.6877
65 167.06 -18.2956 171.76 -13.6026
66 22.62 14.7456 26.99 19.1136
67 139.60 5.8803 141.47 7.7583
68 113.21 9.4599 114.18 10.4339
69 203.20 1.9511 206.41 5.1601
70 61.58 -1.0094 64.42 1.8236
71 84.12 -11.1914 85.43 -9.8824
72 131.50 -17.4411 139.27 -9.6681
73 -27.35 10.1570 -26.69 10.8161
74 33.22 15.8310 36.66 19.2661
75 42.07 9.5127 43.44 10.8867
76 69.30 3.8011 73.91 8.4092
77 107.47 15.8314 110.20 18.5624
78 214.87 -10.3720 217.57 -7.6630
79 131.50 -8.0378 133.94 -5.5948
80 42.63 5.4123 45.67 8.4533
81 89.18 2.3581 99.51 12.6831
82 -112.25 8.1876 -110.83 9.6117
83 -162.46 6.5858 -158.16 10.8918
84 -18.61 -0.2679 -18.02 0.3241
85 -141.33 -23.6152 -141.76 -24.0452
86 13.88 7.5214 15.09 8.7284
87 -45.96 8.5051 -43.97 10.4881
88 -378.19 16.6912 -376.77 18.1192
89 -181.81 18.3701 -180.20 19.9801
90 -104.30 4.7013 -103.81 5.1902
91 35.60 -2.0605 36.43 -1.2295
92 -7.94 -0.0934 -6.32 1.5196
93 24.48 7.0730 27.05 9.6510
94 32.52 -12.1029 34.10 -10.5189
95 -341.80 0.0170 -338.74 3.0781
96 -82.56 5.1860 -80.22 7.5271
97 -132.21 -0.7464 -130.54 0.9226
98 163.34 -18.2635 165.85 -15.7524
99 57.69 -10.1778 59.00 -8.8627
100 -90.27 8.5775 -90.43 8.4185
101 13.41 -7.0411 15.28 -5.1711
102 -8.94 1.5854 -4.38 6.1474
103 -159.35 12.3516 -158.01 13.6836
104 -199.02 8.8778 -193.46 14.4406
105 -96.36 10.9249 -95.33 11.9529
106 -93.07 7.8503 -91.56 9.3603
107 -96.14 28.6536 -93.81 30.9906
108 -110.62 15.3437 -107.12 18.8407
109 0.82 9.2997 1.95 10.4277
110 -190.42 -3.4079 -189.02 -2.0028
111 -342.75 19.6015 -342.49 19.8605
112 -358.96 0.8841 -357.51 2.3321
113 39.71 -5.7531 47.60 2.1300
114 -124.78 22.1182 -122.33 24.5652
115 -48.66 19.2789 -47.66 20.2858
116 254.35 -20.8036 258.31 -16.8416
117 -29.37 -3.9102 -29.38 -3.9272
118 44.58 -7.9876 45.67 -6.8946
119 224.56 -16.8039 226.97 -14.3939
120 50.69 5.5122 61.90 16.7251
121 -61.07 -1.6227 -60.40 -0.9517
122 170.89 -21.9749 172.12 -20.7499
123 -109.38 16.1943 -107.24 18.3333
124 -295.20 16.1876 -295.21 16.1755
125 52.76 -9.8631 61.39 -1.2351
126 55.08 -4.9727 56.67 -3.3816
127 -62.74 1.3557 -62.85 1.2477
128 -64.39 -2.2103 -60.30 1.8847
129 -564.12 6.4957 -565.68 4.9407
130 -186.14 5.9714 -184.30 7.8054
131 -96.36 -0.3609 -94.53 1.4722
132 -42.22 -4.3109 -42.02 -4.1099
133 111.12 3.4719 116.22 8.5759
134 -71.91 10.0254 -71.55 10.3904
135 55.54 16.0344 59.11 19.6034
136 46.48 -2.6957 47.13 -2.0426
137 -6.96 -0.6147 -6.41 -0.0567
138 53.15 5.6795 58.83 11.3555
139 -255.87 10.8225 -254.34 12.3606
140 18.84 -6.5456 19.90 -5.4845
141 -104.99 9.8071 -102.16 12.6331
142 -101.84 -15.5752 -100.47 -14.2042
143 -184.17 8.2453 -182.58 9.8374
144 173.96 -5.1010 177.64 -1.4220
145 -150.42 23.4665 -149.76 24.1315
146 -55.54 -0.5295 -51.00 4.0025
147 -66.73 1.3281 -65.77 2.2891
148 -252.79 6.9850 -252.89 6.8790
149 -103.43 13.5646 -101.03 15.9626
150 -105.83 13.5350 -103.71 15.6550
151 -214.38 10.8231 -213.92 11.2852
152 53.72 -5.4707 55.57 -3.6136
153 271.56 -30.0962 274.66 -26.9891
154 -301.15 11.5021 -301.61 11.0492
155 -66.43 5.8079 -59.86 12.3769
156 -67.05 10.7415 -66.13 11.6635
157 -233.94 6.7366 -234.04 6.6386
158 -164.98 -0.8614 -164.42 -0.2944
159 165.38 -15.0087 169.70 -10.6926
160 123.02 -4.8050 126.66 -1.1600
161 -61.12 18.2373 -58.26 21.0974
162 -62.85 1.4026 -62.97 1.2786
163 -51.43 -8.9483 -49.81 -7.3253
164 50.67 -1.6197 52.68 0.3894
165 -139.04 -2.4066 -136.35 0.2824
MD 2.04 5.04
MAD 9.01 9.89
RMSD 11.46 12.33
max 32.13 40.92
min -35.26 -29.08