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The MB08-165 subset - Results for BPBE

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.

BPBE BPBE-D3
# Result Res. - Ref. Result Res. - Ref.
1 111.26 -17.7183 113.87 -15.1138
2 10.39 0.1862 14.15 3.9555
3 -36.63 27.8890 -32.20 32.3167
4 54.28 -9.9334 62.16 -2.0516
5 98.81 -4.5309 102.97 -0.3755
6 105.72 10.8607 109.71 14.8498
7 -77.49 6.3015 -76.08 7.7085
8 -85.22 2.6426 -84.33 3.5275
9 117.58 15.7273 123.63 21.7771
10 58.36 -15.0758 60.95 -12.4822
11 -55.86 14.0632 -52.42 17.5090
12 10.10 3.8034 10.99 4.7017
13 -6.37 1.3528 -1.96 5.7680
14 197.55 -15.2882 200.53 -12.3127
15 146.01 -21.7798 151.97 -15.8148
16 69.86 -0.7928 70.54 -0.1133
17 81.59 -12.2025 86.83 -6.9610
18 -0.49 1.6555 0.92 3.0595
19 83.63 3.8218 88.15 8.3431
20 299.53 -15.5951 302.70 -12.4331
21 130.63 -14.7590 136.50 -8.8880
22 73.18 -8.8440 78.09 -3.9318
23 30.67 -2.7339 31.73 -1.6769
24 162.59 -4.0316 168.99 2.3704
25 -38.52 -3.7199 -33.94 0.8578
26 -50.60 3.3231 -47.99 5.9309
27 -62.17 2.0868 -61.60 2.6576
28 224.00 -4.2971 228.83 0.5405
29 116.20 -25.3238 124.49 -17.0341
30 8.28 13.5223 11.31 16.5501
31 186.50 -12.8589 190.46 -8.8954
32 320.72 -26.0439 325.62 -21.1494
33 228.59 -18.2439 233.56 -13.2808
34 -9.42 0.2922 -6.16 3.5521
35 -5.97 -1.0566 -3.86 1.0542
36 -40.46 -6.0348 -37.24 -2.8145
37 -189.93 9.4257 -181.76 17.6035
38 51.84 10.1885 57.15 15.4965
39 29.64 4.1146 36.67 11.1492
40 147.08 2.1038 157.51 12.5364
41 260.97 -12.1665 266.63 -6.5074
42 300.09 -15.9966 303.46 -12.6187
43 17.81 -14.0353 25.85 -5.9954
44 1.62 -2.1281 3.17 -0.5780
45 62.80 -2.7416 63.81 -1.7398
46 43.47 6.8458 45.28 8.6516
47 48.01 -1.5044 50.40 0.8818
48 81.33 -14.9955 87.09 -9.2370
49 81.18 -12.3261 89.62 -3.8847
50 51.12 -11.5016 56.69 -5.9332
51 81.56 -6.7303 84.60 -3.6924
52 -12.84 -0.1462 -9.12 3.5702
53 43.97 -4.0088 46.72 -1.2604
54 20.44 3.4871 28.91 11.9667
55 388.85 -44.8190 399.41 -34.2544
56 227.75 -20.7057 231.18 -17.2747
57 63.05 -2.2466 63.70 -1.5990
58 15.69 2.4685 17.28 4.0546
59 39.58 -10.2338 44.06 -5.7517
60 270.67 -11.4509 276.21 -5.9156
61 84.43 -12.5075 91.39 -5.5491
62 -0.45 -2.6576 1.78 -0.4293
63 305.68 -25.4156 315.48 -15.6199
64 -40.34 5.0190 -39.24 6.1148
65 158.53 -26.8257 167.46 -17.9028
66 11.63 3.7558 15.32 7.4463
67 132.65 -1.0654 135.78 2.0689
68 105.59 1.8393 107.98 4.2293
69 191.82 -9.4237 196.04 -5.2031
70 56.53 -6.0613 62.57 -0.0278
71 82.04 -13.2778 85.77 -9.5490
72 128.49 -20.4448 130.39 -18.5510
73 -29.89 7.6117 -27.47 10.0359
74 30.74 13.3516 32.88 15.4911
75 34.91 2.3496 39.40 6.8387
76 65.19 -0.3046 65.88 0.3786
77 96.10 4.4621 101.14 9.5006
78 206.27 -18.9710 211.34 -13.8974
79 124.42 -15.1148 128.44 -11.0933
80 40.18 2.9555 42.90 5.6802
81 79.17 -7.6536 81.63 -5.1989
82 -114.22 6.2222 -111.31 9.1297
83 -158.92 10.1238 -155.61 13.4408
84 -18.95 -0.6061 -17.53 0.8089
85 -134.05 -16.3300 -132.42 -14.6981
86 10.03 3.6671 10.97 4.6138
87 -46.91 7.5482 -44.06 10.4008
88 -377.41 17.4798 -372.32 22.5699
89 -181.96 18.2199 -178.50 21.6790
90 -106.85 2.1502 -105.44 3.5608
91 30.62 -7.0418 34.72 -2.9378
92 -9.24 -1.4014 -4.74 3.1034
93 17.31 -0.0961 20.71 3.3092
94 26.28 -18.3434 30.35 -14.2684
95 -335.85 5.9705 -328.38 13.4341
96 -84.54 3.2088 -81.33 6.4181
97 -133.16 -1.6949 -128.06 3.4030
98 152.54 -29.0661 157.55 -24.0579
99 52.74 -15.1241 55.99 -11.8764
100 -89.39 9.4647 -88.45 10.3993
101 5.19 -15.2637 8.54 -11.9097
102 -14.08 -3.5479 -7.26 3.2670
103 -163.07 8.6293 -159.61 12.0910
104 -195.01 12.8917 -193.24 14.6594
105 -98.83 8.4588 -95.51 11.7788
106 -94.97 5.9433 -91.16 9.7523
107 -105.04 19.7608 -101.78 23.0161
108 -121.20 4.7557 -116.04 9.9233
109 -5.31 3.1640 -3.49 4.9812
110 -186.48 0.5347 -183.30 3.7111
111 -338.75 23.6054 -335.59 26.7658
112 -356.50 3.3414 -351.72 8.1220
113 40.95 -4.5204 47.22 1.7489
114 -128.06 18.8432 -122.81 24.0924
115 -54.84 13.1015 -51.79 16.1579
116 243.87 -31.2850 249.31 -25.8441
117 -27.70 -2.2397 -25.03 0.4239
118 40.73 -11.8350 42.91 -9.6529
119 215.09 -26.2795 218.68 -22.6845
120 39.62 -5.5516 43.18 -1.9911
121 -59.59 -0.1445 -58.23 1.2166
122 166.51 -26.3581 170.86 -22.0052
123 -117.06 8.5085 -112.57 12.9998
124 -290.41 20.9770 -287.69 23.6969
125 46.15 -16.4775 52.98 -9.6476
126 50.38 -9.6654 54.51 -5.5439
127 -62.06 2.0359 -61.52 2.5757
128 -67.02 -4.8350 -58.03 4.1472
129 -548.92 21.6994 -544.58 26.0374
130 -185.47 6.6388 -182.20 9.9112
131 -97.38 -1.3839 -93.89 2.1115
132 -39.24 -1.3350 -36.39 1.5189
133 99.82 -7.8280 104.64 -3.0034
134 -73.92 8.0158 -73.04 8.9028
135 40.29 0.7796 45.75 6.2419
136 43.85 -5.3303 47.57 -1.6089
137 -7.26 -0.9097 -6.42 -0.0718
138 43.96 -3.5075 47.18 -0.2905
139 -256.58 10.1168 -251.96 14.7391
140 15.22 -10.1732 18.72 -6.6702
141 -113.24 1.5588 -109.43 5.3655
142 -103.66 -17.3962 -97.74 -11.4736
143 -186.01 6.4015 -182.48 9.9365
144 167.14 -11.9234 172.97 -6.0929
145 -151.13 22.7551 -148.09 25.8010
146 -54.07 0.9332 -51.81 3.1911
147 -66.98 1.0769 -64.37 3.6859
148 -249.12 10.6510 -246.45 13.3208
149 -111.90 5.0977 -107.70 9.2920
150 -106.81 12.5524 -103.64 15.7235
151 -213.53 11.6773 -211.16 14.0437
152 46.48 -12.7035 50.54 -8.6480
153 264.54 -37.1149 272.72 -28.9295
154 -293.82 18.8337 -291.57 21.0840
155 -65.28 6.9542 -63.17 9.0583
156 -69.65 8.1425 -66.96 10.8274
157 -229.69 10.9956 -228.29 12.3952
158 -163.12 1.0019 -160.07 4.0551
159 153.96 -26.4333 163.23 -17.1603
160 114.29 -13.5255 121.30 -6.5178
161 -72.73 6.6209 -66.87 12.4819
162 -62.04 2.2130 -61.63 2.6161
163 -54.89 -12.4052 -49.69 -7.2095
164 43.88 -8.4090 48.83 -3.4578
165 -136.32 0.3098 -132.07 4.5587
MD -2.46 1.49
MAD 9.74 9.41
RMSD 12.76 11.93