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The MB08-165 subset - Results for BLYP

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.

BLYP BLYP-D3
# Result Res. - Ref. Result Res. - Ref.
1 110.27 -18.7127 112.61 -16.3753
2 2.22 -7.9752 5.52 -4.6793
3 -61.20 3.3179 -57.41 7.1109
4 44.53 -19.6854 51.29 -12.9266
5 88.65 -14.6960 92.27 -11.0675
6 89.76 -5.0996 93.23 -1.6283
7 -78.63 5.1658 -77.31 6.4850
8 -80.99 6.8730 -80.19 7.6665
9 97.51 -4.3487 102.65 0.7975
10 60.22 -13.2138 62.47 -10.9655
11 -65.53 4.4005 -62.50 7.4249
12 5.02 -1.2763 5.81 -0.4802
13 -12.66 -4.9321 -8.79 -1.0668
14 195.35 -17.4919 197.94 -14.8958
15 144.27 -23.5138 149.43 -18.3525
16 65.38 -5.2735 65.98 -4.6721
17 75.65 -18.1415 80.28 -13.5125
18 -3.91 -1.7659 -2.67 -0.5268
19 62.04 -17.7690 65.94 -13.8743
20 294.73 -20.3970 297.46 -17.6731
21 121.06 -24.3210 126.11 -19.2786
22 66.84 -15.1815 71.14 -10.8878
23 29.03 -4.3742 29.97 -3.4411
24 139.06 -27.5572 144.56 -22.0618
25 -42.40 -7.6049 -38.42 -3.6195
26 -55.68 -1.7576 -53.42 0.5063
27 -60.53 3.7324 -60.00 4.2553
28 215.45 -12.8390 219.66 -8.6303
29 118.93 -22.5955 126.00 -15.5229
30 0.40 5.6438 3.04 8.2771
31 187.62 -11.7373 191.09 -8.2603
32 318.28 -28.4806 322.42 -24.3470
33 228.51 -18.3315 232.89 -13.9512
34 -3.20 6.5207 -0.35 9.3644
35 -8.23 -3.3163 -6.43 -1.5125
36 -39.56 -5.1347 -36.79 -2.3574
37 -190.65 8.7059 -183.68 15.6750
38 40.14 -1.5194 44.76 3.1053
39 16.95 -8.5766 23.01 -2.5176
40 123.00 -21.9825 131.97 -13.0041
41 257.58 -15.5493 262.38 -10.7526
42 296.60 -19.4843 299.50 -16.5852
43 7.49 -24.3565 14.42 -17.4283
44 0.93 -2.8243 2.30 -1.4476
45 56.33 -9.2129 57.21 -8.3374
46 28.32 -8.3078 29.85 -6.7728
47 43.27 -6.2443 45.37 -4.1491
48 87.43 -8.8968 92.43 -3.8934
49 71.60 -21.9028 78.86 -14.6435
50 48.02 -14.6021 52.93 -9.6949
51 85.94 -2.3502 88.63 0.3393
52 -22.97 -10.2735 -19.74 -7.0454
53 41.14 -6.8460 43.53 -4.4553
54 -0.23 -17.1768 7.09 -9.8620
55 386.13 -47.5344 395.29 -38.3754
56 234.06 -14.3966 237.10 -11.3613
57 56.63 -8.6668 57.18 -8.1129
58 10.93 -2.2906 12.31 -0.9136
59 40.03 -9.7882 44.06 -5.7561
60 257.93 -24.1958 262.69 -19.4282
61 77.60 -19.3408 83.65 -13.2909
62 -0.13 -2.3413 1.83 -0.3800
63 301.45 -29.6493 309.94 -21.1605
64 -43.67 1.6875 -42.70 2.6569
65 161.46 -23.8939 169.14 -16.2201
66 2.24 -5.6339 5.42 -2.4546
67 120.45 -13.2661 123.19 -10.5216
68 98.32 -5.4291 100.44 -3.3056
69 184.35 -16.8982 188.06 -13.1871
70 54.78 -7.8168 59.94 -2.6530
71 87.72 -7.5986 90.93 -4.3815
72 133.78 -15.1574 135.45 -13.4825
73 -35.70 1.8017 -33.61 3.8970
74 15.01 -2.3769 16.86 -0.5301
75 32.39 -0.1689 36.31 3.7509
76 60.99 -4.5060 61.59 -3.9091
77 80.85 -10.7845 85.25 -6.3851
78 205.54 -19.7006 209.94 -15.2982
79 124.74 -14.7948 128.35 -11.1854
80 32.94 -4.2839 35.27 -1.9465
81 73.60 -13.2277 75.78 -11.0435
82 -114.84 5.6021 -112.32 8.1233
83 -151.73 17.3155 -148.86 20.1914
84 -19.93 -1.5898 -18.71 -0.3634
85 -118.66 -0.9419 -117.15 0.5644
86 4.98 -1.3760 5.82 -0.5375
87 -56.39 -1.9274 -53.96 0.5051
88 -390.95 3.9312 -386.59 8.2930
89 -193.32 6.8567 -190.34 9.8366
90 -110.42 -1.4215 -109.11 -0.1120
91 31.51 -6.1483 35.08 -2.5851
92 -9.73 -1.8891 -5.90 1.9391
93 9.05 -8.3563 12.01 -5.3983
94 23.11 -21.5070 26.67 -17.9538
95 -340.94 0.8784 -334.59 7.2245
96 -95.43 -7.6854 -92.67 -4.9228
97 -136.55 -5.0915 -132.14 -0.6817
98 149.77 -31.8323 154.20 -27.4059
99 52.49 -15.3741 55.31 -12.5532
100 -88.38 10.4730 -87.55 11.3037
101 1.10 -19.3533 4.10 -16.3572
102 -16.52 -5.9900 -10.70 -0.1679
103 -163.06 8.6321 -160.06 11.6322
104 -193.25 14.6519 -191.69 16.2066
105 -101.38 5.9074 -98.50 8.7913
106 -99.30 1.6194 -95.99 4.9274
107 -116.78 8.0180 -113.97 10.8305
108 -142.53 -16.5652 -138.11 -12.1461
109 -11.72 -3.2436 -10.11 -1.6387
110 -181.96 5.0519 -179.25 7.7643
111 -341.86 20.4934 -339.09 23.2670
112 -357.08 2.7621 -352.99 6.8474
113 44.48 -0.9854 49.87 4.4069
114 -131.85 15.0453 -127.31 19.5888
115 -58.80 9.1385 -56.11 11.8303
116 235.27 -39.8874 240.02 -35.1373
117 -22.27 3.1867 -19.93 5.5246
118 43.44 -9.1237 45.36 -7.2075
119 210.07 -31.3016 213.22 -28.1446
120 38.05 -7.1277 41.21 -3.9606
121 -57.20 2.2540 -56.01 3.4412
122 158.22 -34.6488 162.01 -30.8586
123 -124.78 0.7883 -120.89 4.6830
124 -292.99 18.3925 -290.55 20.8373
125 48.48 -14.1410 54.33 -8.2927
126 46.02 -14.0288 49.58 -10.4645
127 -60.41 3.6913 -59.91 4.1943
128 -68.09 -5.9065 -60.43 1.7544
129 -529.09 41.5273 -525.28 45.3381
130 -199.67 -7.5622 -196.87 -4.7676
131 -97.90 -1.9023 -94.87 1.1327
132 -40.92 -3.0097 -38.43 -0.5222
133 88.94 -18.7034 93.12 -14.5264
134 -75.69 6.2519 -74.89 7.0512
135 23.37 -16.1370 28.11 -11.3977
136 41.53 -7.6420 44.79 -4.3896
137 -8.59 -2.2417 -7.84 -1.4936
138 39.31 -8.1644 42.09 -5.3772
139 -249.32 17.3756 -245.32 21.3775
140 17.06 -8.3268 20.15 -5.2363
141 -123.94 -9.1475 -120.66 -5.8600
142 -97.28 -11.0092 -92.11 -5.8458
143 -186.04 6.3782 -182.97 9.4450
144 156.13 -22.9291 161.23 -17.8334
145 -187.34 -13.4537 -184.73 -10.8388
146 -54.95 0.0567 -53.04 1.9654
147 -62.27 5.7848 -59.96 8.0995
148 -263.05 -3.2736 -260.74 -0.9617
149 -124.07 -7.0758 -120.46 -3.4605
150 -112.00 7.3622 -109.30 10.0673
151 -216.04 9.1725 -213.94 11.2705
152 46.32 -12.8659 49.88 -9.3116
153 262.15 -39.4972 269.24 -32.4129
154 -295.84 16.8180 -293.84 18.8123
155 -69.16 3.0688 -67.40 4.8370
156 -77.57 0.2156 -75.19 2.6027
157 -229.65 11.0270 -228.44 12.2420
158 -160.14 3.9834 -157.46 6.6624
159 152.11 -28.2850 160.09 -20.3000
160 108.86 -18.9628 114.94 -12.8769
161 -78.00 1.3520 -72.92 6.4356
162 -60.37 3.8738 -59.99 4.2560
163 -63.64 -21.1523 -59.18 -16.6979
164 43.82 -8.4706 48.16 -4.1272
165 -129.71 6.9237 -126.02 10.6075
MD -6.82 -3.39
MAD 11.11 9.43
RMSD 14.40 12.33