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The MB08-165 subset - Results for BMK

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.

BMK BMK-D3
# Result Res. - Ref. Result Res. - Ref.
1 123.39 -5.5883 124.90 -4.0800
2 25.43 15.2349 28.14 17.9365
3 -60.56 3.9555 -56.93 7.5915
4 58.64 -5.5752 64.93 0.7109
5 109.88 6.5388 112.96 9.6159
6 102.18 7.3214 105.15 10.2913
7 -88.02 -4.2240 -87.46 -3.6637
8 -94.38 -6.5186 -93.85 -5.9927
9 108.24 6.3812 113.46 11.6018
10 68.11 -5.3224 70.09 -3.3405
11 -71.57 -1.6435 -69.21 0.7180
12 6.89 0.5939 7.47 1.1730
13 -1.41 6.3207 1.76 9.4858
14 200.77 -12.0691 202.97 -9.8687
15 162.57 -5.2142 167.13 -0.6561
16 70.37 -0.2841 70.82 0.1716
17 94.52 0.7235 98.10 4.3062
18 -1.44 0.7043 -0.42 1.7221
19 88.84 9.0333 92.49 12.6841
20 315.70 0.5760 318.21 3.0856
21 149.72 4.3362 154.46 9.0794
22 84.75 2.7270 88.22 6.1920
23 27.50 -5.9056 28.23 -5.1813
24 171.25 4.6326 176.36 9.7437
25 -33.06 1.7419 -29.72 5.0768
26 -50.92 3.0020 -48.98 4.9410
27 -67.17 -2.9149 -66.87 -2.6113
28 233.42 5.1279 236.97 8.6747
29 140.98 -0.5421 148.00 6.4737
30 5.99 11.2282 8.27 13.5093
31 200.17 0.8159 202.96 3.6089
32 336.92 -9.8491 341.50 -5.2664
33 242.69 -4.1466 246.04 -0.7980
34 -7.99 1.7303 -5.60 4.1157
35 -10.16 -5.2452 -8.34 -3.4242
36 -40.52 -6.0942 -37.96 -3.5308
37 -207.66 -8.2952 -200.50 -1.1387
38 50.78 9.1206 54.64 12.9830
39 28.39 2.8692 33.98 8.4614
40 143.59 -1.3887 151.94 6.9664
41 287.29 14.1593 292.24 19.1064
42 316.98 0.8928 319.72 3.6379
43 18.53 -13.3171 24.92 -6.9308
44 1.90 -1.8500 2.86 -0.8882
45 66.37 0.8258 67.10 1.5555
46 37.13 0.5062 38.72 2.0986
47 52.24 2.7214 53.90 4.3866
48 92.20 -4.1243 96.53 0.2013
49 90.00 -3.5053 96.58 3.0781
50 53.73 -8.8897 57.50 -5.1207
51 90.62 2.3265 92.63 4.3379
52 -18.61 -5.9153 -15.80 -3.1031
53 45.65 -2.3373 47.71 -0.2747
54 13.60 -3.3500 20.25 3.3029
55 423.06 -10.6061 431.15 -2.5154
56 242.91 -5.5443 245.19 -3.2680
57 66.22 0.9269 66.77 1.4767
58 18.62 5.3977 19.79 6.5687
59 39.63 -10.1870 42.20 -7.6139
60 293.80 11.6806 298.09 15.9655
61 93.45 -3.4928 98.59 1.6547
62 -0.11 -2.3217 1.41 -0.7943
63 332.46 1.3639 340.10 8.9985
64 -39.79 5.5635 -39.01 6.3464
65 176.06 -9.2938 183.29 -2.0690
66 12.81 4.9316 15.67 7.7953
67 141.16 7.4452 143.36 9.6393
68 112.18 8.4351 113.71 9.9573
69 207.92 6.6704 210.81 9.5575
70 66.56 3.9654 71.53 8.9344
71 92.18 -3.1367 95.16 -0.1580
72 138.46 -10.4727 139.84 -9.0999
73 -34.64 2.8602 -32.78 4.7205
74 12.56 -4.8305 14.30 -3.0920
75 42.92 10.3646 46.18 13.6241
76 65.28 -0.2170 65.79 0.2887
77 109.31 17.6709 112.90 21.2618
78 220.98 -4.2587 224.86 -0.3795
79 135.48 -4.0554 137.81 -1.7235
80 39.75 2.5254 41.96 4.7371
81 88.75 1.9276 90.31 3.4891
82 -117.81 2.6268 -115.64 4.7965
83 -179.43 -10.3839 -176.88 -7.8350
84 -19.40 -1.0541 -18.37 -0.0238
85 -127.08 -9.3656 -126.30 -8.5880
86 6.97 0.6135 7.59 1.2267
87 -57.18 -2.7171 -54.72 -0.2598
88 -394.46 0.4228 -390.33 4.5607
89 -194.22 5.9603 -191.51 8.6717
90 -110.46 -1.4603 -109.83 -0.8340
91 34.01 -3.6523 37.09 -0.5740
92 -9.38 -1.5411 -5.45 2.3920
93 34.37 16.9634 36.89 19.4880
94 34.31 -10.3123 37.28 -7.3406
95 -348.08 -6.2603 -341.59 0.2226
96 -82.90 4.8503 -80.41 7.3409
97 -136.32 -4.8610 -132.47 -1.0089
98 170.73 -10.8791 174.01 -7.5917
99 64.28 -3.5850 66.70 -1.1674
100 -97.54 1.3139 -96.93 1.9196
101 14.24 -6.2129 16.28 -4.1766
102 -11.85 -1.3200 -6.14 4.3871
103 -163.47 8.2284 -160.84 10.8530
104 -216.61 -8.7123 -215.36 -7.4632
105 -105.09 2.1963 -102.66 4.6276
106 -97.50 3.4127 -94.63 6.2884
107 -107.12 17.6721 -104.65 20.1484
108 -114.67 11.2905 -110.46 15.5018
109 -1.97 6.5052 -0.79 7.6824
110 -198.17 -11.1526 -195.46 -8.4515
111 -364.95 -2.5933 -362.76 -0.4076
112 -361.81 -1.9649 -357.86 1.9858
113 39.43 -6.0378 44.57 -0.9014
114 -138.02 8.8803 -133.94 12.9622
115 -67.67 0.2770 -65.58 2.3635
116 282.11 6.9576 286.05 10.8919
117 -26.97 -1.5135 -25.11 0.3520
118 42.88 -9.6845 44.41 -8.1593
119 243.61 2.2379 246.12 4.7513
120 40.17 -5.0039 42.42 -2.7524
121 -63.39 -3.9425 -62.39 -2.9402
122 190.81 -2.0506 194.04 1.1711
123 -118.55 7.0161 -115.29 10.2842
124 -308.19 3.1941 -306.55 4.8381
125 43.86 -18.7664 49.55 -13.0740
126 57.83 -2.2151 60.96 0.9071
127 -67.10 -2.9986 -66.86 -2.7564
128 -63.11 -0.9281 -55.42 6.7611
129 -599.39 -28.7733 -596.37 -25.7575
130 -190.52 1.5904 -187.73 4.3758
131 -96.08 -0.0801 -93.48 2.5241
132 -41.14 -3.2354 -39.02 -1.1156
133 111.62 3.9679 115.23 7.5815
134 -76.28 5.6570 -75.75 6.1852
135 60.64 21.1257 64.76 25.2513
136 45.88 -3.2951 48.56 -0.6165
137 -6.64 -0.2898 -6.12 0.2290
138 49.02 1.5542 51.48 4.0057
139 -269.24 -2.5478 -265.78 0.9117
140 16.43 -8.9559 18.79 -6.5985
141 -126.45 -11.6562 -123.54 -8.7450
142 -103.71 -17.4410 -99.40 -13.1345
143 -186.92 5.4944 -184.31 8.1015
144 183.92 4.8625 188.16 9.1042
145 -181.42 -7.5330 -178.96 -5.0656
146 -59.35 -4.3407 -57.29 -2.2888
147 -65.66 2.4002 -63.91 4.1442
148 -261.15 -1.3730 -259.01 0.7655
149 -121.36 -4.3597 -118.08 -1.0796
150 -119.20 0.1685 -116.54 2.8281
151 -227.50 -2.2923 -225.95 -0.7431
152 57.10 -2.0898 59.91 0.7259
153 287.74 -13.9161 294.02 -7.6300
154 -312.45 0.2081 -310.91 1.7450
155 -77.31 -5.0755 -75.30 -3.0706
156 -88.95 -11.1616 -87.09 -9.2996
157 -247.97 -7.2859 -246.93 -6.2453
158 -173.41 -9.2836 -171.24 -7.1151
159 184.91 4.5178 192.39 11.9951
160 128.44 0.6169 133.71 5.8921
161 -77.07 2.2819 -72.63 6.7231
162 -67.21 -2.9615 -67.06 -2.8104
163 -50.72 -8.2327 -46.49 -4.0110
164 55.89 3.5987 59.29 7.0069
165 -150.75 -14.1209 -147.50 -10.8748
MD -0.83 2.16
MAD 5.52 5.78
RMSD 7.24 7.63