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The MB08-165 subset - Results for BOP

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.

BOP BOP-D3
# Result Res. - Ref. Result Res. - Ref.
1 106.49 -22.4949 109.46 -19.5258
2 -9.07 -19.2679 -3.67 -13.8700
3 -63.60 0.9245 -57.41 7.1058
4 36.59 -27.6278 47.67 -16.5490
5 76.24 -27.1033 81.92 -21.4238
6 81.64 -13.2189 86.77 -8.0963
7 -79.29 4.5011 -78.30 5.4946
8 -81.70 6.1569 -80.72 7.1373
9 88.82 -13.0374 97.06 -4.7918
10 55.60 -17.8294 59.26 -14.1700
11 -74.12 -4.1908 -69.27 0.6538
12 2.16 -4.1357 3.49 -2.8008
13 -16.14 -8.4125 -10.64 -2.9174
14 184.07 -28.7725 187.95 -24.8916
15 135.57 -32.2104 143.76 -24.0207
16 62.06 -8.5912 63.05 -7.6000
17 71.50 -22.2891 78.02 -15.7716
18 -4.46 -2.3140 -2.85 -0.7134
19 55.57 -24.2370 62.13 -17.6811
20 286.26 -28.8670 290.90 -24.2267
21 121.34 -24.0466 129.54 -15.8463
22 56.08 -25.9434 62.88 -19.1462
23 26.77 -6.6361 28.02 -5.3914
24 132.98 -33.6408 142.04 -24.5789
25 -51.05 -16.2499 -44.77 -9.9718
26 -60.71 -6.7845 -56.99 -3.0647
27 -59.65 4.6111 -59.24 5.0190
28 204.33 -23.9604 211.15 -17.1444
29 110.91 -30.6075 122.20 -19.3225
30 -10.75 -5.5079 -6.38 -1.1433
31 183.87 -15.4860 188.97 -10.3865
32 306.33 -40.4386 312.77 -33.9956
33 224.57 -22.2713 230.51 -16.3242
34 -9.23 0.4872 -4.65 5.0664
35 -8.16 -3.2434 -5.48 -0.5652
36 -41.15 -6.7203 -36.80 -2.3696
37 -188.22 11.1397 -178.48 20.8775
38 29.52 -12.1361 36.35 -5.2999
39 13.22 -12.3071 23.02 -2.5032
40 112.03 -32.9526 125.91 -19.0665
41 243.50 -29.6365 252.06 -21.0707
42 288.04 -28.0479 293.09 -22.9925
43 5.28 -26.5739 15.71 -16.1379
44 -0.78 -4.5282 1.14 -2.6110
45 54.79 -10.7608 56.22 -9.3225
46 28.17 -8.4488 30.61 -6.0157
47 35.10 -14.4136 38.68 -10.8356
48 82.79 -13.5341 90.25 -6.0802
49 64.77 -28.7357 76.78 -16.7261
50 44.20 -18.4217 50.77 -11.8557
51 74.56 -13.7370 78.64 -9.6579
52 -21.87 -9.1757 -16.85 -4.1562
53 40.26 -7.7218 44.05 -3.9362
54 -9.40 -26.3464 2.36 -14.5833
55 379.80 -53.8673 393.02 -40.6488
56 226.29 -22.1717 230.74 -17.7200
57 55.18 -10.1178 56.24 -9.0606
58 3.28 -9.9386 5.75 -7.4677
59 37.55 -12.2661 42.65 -7.1627
60 245.50 -36.6202 253.77 -28.3525
61 72.68 -24.2637 81.89 -15.0526
62 -1.34 -3.5451 1.45 -0.7591
63 295.99 -35.1040 307.84 -23.2590
64 -48.07 -2.7106 -46.60 -1.2399
65 154.60 -30.7613 166.49 -18.8729
66 -7.83 -15.7097 -2.24 -10.1183
67 112.88 -20.8317 116.93 -16.7851
68 90.88 -12.8731 94.01 -9.7425
69 173.72 -27.5268 179.53 -21.7202
70 49.92 -12.6699 59.22 -3.3782
71 83.75 -11.5696 88.87 -6.4456
72 131.58 -17.3546 133.76 -15.1749
73 -37.59 -0.0876 -34.45 3.0557
74 15.24 -2.1523 17.53 0.1349
75 25.80 -6.7617 32.13 -0.4255
76 57.93 -7.5694 59.02 -6.4782
77 70.19 -21.4431 76.89 -14.7523
78 196.64 -28.5991 203.48 -21.7574
79 120.51 -19.0230 125.19 -14.3514
80 31.31 -5.9062 34.75 -2.4749
81 67.16 -19.6608 70.35 -16.4751
82 -117.38 3.0635 -113.01 7.4317
83 -148.58 20.4664 -144.03 25.0170
84 -20.08 -1.7404 -18.00 0.3443
85 -113.24 4.4819 -111.97 5.7508
86 2.10 -4.2605 3.50 -2.8634
87 -56.31 -1.8468 -52.68 1.7767
88 -387.25 7.6337 -379.64 15.2438
89 -191.90 8.2743 -186.51 13.6697
90 -115.21 -6.2128 -113.77 -4.7747
91 24.12 -13.5440 29.71 -7.9490
92 -10.25 -2.4125 -4.41 3.4363
93 0.19 -17.2115 4.98 -12.4235
94 17.73 -26.8914 23.42 -21.1987
95 -332.81 9.0064 -323.00 18.8175
96 -95.47 -7.7221 -90.38 -2.6306
97 -137.73 -6.2685 -130.45 1.0151
98 142.41 -39.1954 148.70 -32.9094
99 48.36 -19.5085 53.19 -14.6725
100 -87.81 11.0464 -86.74 12.1087
101 -8.71 -29.1611 -4.52 -24.9750
102 -22.15 -11.6239 -12.48 -1.9473
103 -169.59 2.1031 -164.45 7.2459
104 -190.13 17.7661 -188.28 19.6178
105 -104.60 2.6834 -99.81 7.4743
106 -100.94 -0.0201 -95.54 5.3779
107 -127.08 -2.2807 -121.89 2.9078
108 -150.65 -24.6860 -142.41 -16.4510
109 -17.44 -8.9617 -14.92 -6.4441
110 -177.20 9.8096 -172.87 14.1452
111 -338.43 23.9264 -334.39 27.9601
112 -354.87 4.9707 -347.57 12.2737
113 46.87 1.4063 54.75 9.2794
114 -135.98 10.9172 -128.85 18.0508
115 -63.86 4.0853 -59.68 8.2626
116 221.05 -54.1085 228.08 -47.0742
117 -21.16 4.3008 -17.65 7.8074
118 39.82 -12.7424 42.53 -10.0374
119 201.10 -40.2646 205.58 -35.7856
120 29.82 -15.3551 34.24 -10.9358
121 -55.86 3.5913 -54.13 5.3238
122 154.08 -38.7841 159.32 -33.5447
123 -133.82 -8.2474 -127.11 -1.5383
124 -287.03 24.3572 -284.39 26.9958
125 44.37 -18.2548 53.75 -8.8708
126 41.59 -18.4612 47.67 -12.3781
127 -59.48 4.6172 -59.17 4.9327
128 -68.88 -6.7014 -56.99 5.1896
129 -513.95 56.6667 -509.00 61.6200
130 -196.05 -3.9444 -191.01 1.0920
131 -98.50 -2.5018 -93.35 2.6450
132 -36.71 1.1952 -33.16 4.7535
133 79.64 -28.0120 86.94 -20.7037
134 -78.94 2.9936 -77.99 3.9491
135 7.84 -31.6672 16.04 -23.4681
136 40.00 -9.1720 44.89 -4.2826
137 -8.61 -2.2635 -7.65 -1.2978
138 31.57 -15.9040 36.30 -11.1738
139 -251.23 15.4653 -244.81 21.8863
140 13.91 -11.4815 18.16 -7.2258
141 -129.44 -14.6414 -123.36 -8.5585
142 -98.07 -11.7991 -90.62 -4.3538
143 -188.81 3.6005 -183.62 8.7916
144 152.65 -26.4097 159.82 -19.2437
145 -180.82 -6.9309 -176.70 -2.8106
146 -53.27 1.7340 -50.13 4.8714
147 -62.73 5.3314 -59.53 8.5230
148 -256.71 3.0647 -253.46 6.3128
149 -130.78 -13.7848 -124.40 -7.4068
150 -114.60 4.7645 -109.88 9.4882
151 -213.50 11.7098 -210.30 14.9119
152 39.22 -19.9713 44.63 -14.5603
153 256.21 -45.4407 266.30 -35.3506
154 -288.52 24.1388 -286.34 26.3134
155 -67.44 4.7906 -64.56 7.6727
156 -77.24 0.5491 -74.63 3.1582
157 -224.70 15.9821 -222.74 17.9455
158 -159.28 4.8382 -155.67 8.4528
159 141.69 -38.7003 153.71 -26.6848
160 103.37 -24.4510 112.54 -15.2798
161 -87.49 -8.1317 -79.52 -0.1599
162 -59.42 4.8266 -59.24 5.0120
163 -64.41 -21.9263 -56.34 -13.8607
164 37.60 -14.6921 44.15 -8.1367
165 -127.83 8.8001 -122.48 14.1463
MD -10.58 -5.28
MAD 15.15 12.23
RMSD 19.23 15.70