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The MB08-165 subset - Results for M06

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.

M06 M06-D3
# Result Res. - Ref. Result Res. - Ref.
1 125.44 -3.5387 125.84 -3.1398
2 23.01 12.8107 23.44 13.2393
3 -68.39 -3.8711 -68.20 -3.6773
4 57.28 -6.9347 57.62 -6.5997
5 98.12 -5.2250 98.73 -4.6116
6 80.16 -14.7066 80.48 -14.3800
7 -86.09 -2.2938 -85.63 -1.8426
8 -90.25 -2.3872 -90.08 -2.2161
9 86.49 -15.3689 86.76 -15.0929
10 69.85 -3.5778 70.06 -3.3717
11 -69.75 0.1796 -69.36 0.5701
12 6.09 -0.2065 6.23 -0.0629
13 -7.39 0.3383 -6.88 0.8453
14 204.91 -7.9279 205.18 -7.6554
15 162.43 -5.3576 162.92 -4.8667
16 67.74 -2.9101 67.88 -2.7739
17 88.15 -5.6400 88.99 -4.8001
18 -5.21 -3.0641 -4.98 -2.8398
19 74.53 -5.2814 74.86 -4.9459
20 311.22 -3.9061 311.54 -3.5872
21 133.46 -11.9223 133.81 -11.5706
22 84.30 2.2745 84.76 2.7344
23 30.43 -2.9769 30.59 -2.8151
24 152.64 -13.9819 152.90 -13.7212
25 -28.12 6.6799 -27.69 7.1033
26 -53.32 0.6064 -53.11 0.8124
27 -69.36 -5.0975 -69.19 -4.9343
28 234.42 6.1299 234.85 6.5577
29 142.10 0.5740 142.53 1.0043
30 -5.55 -0.3118 -5.16 0.0809
31 202.03 2.6809 202.54 3.1876
32 319.76 -27.0077 319.96 -26.8047
33 245.97 -0.8671 246.63 -0.2052
34 -0.06 9.6529 0.32 10.0319
35 -12.72 -7.8062 -12.55 -7.6337
36 -35.87 -1.4415 -35.61 -1.1749
37 -212.39 -13.0310 -211.94 -12.5842
38 39.88 -1.7788 40.24 -1.4132
39 19.96 -5.5595 20.42 -5.1061
40 129.41 -15.5727 129.97 -15.0045
41 284.50 11.3707 284.71 11.5764
42 312.18 -3.9026 312.46 -3.6192
43 17.48 -14.3650 17.99 -13.8620
44 5.05 1.3030 5.23 1.4782
45 63.39 -2.1528 63.52 -2.0309
46 22.97 -13.6520 23.03 -13.5897
47 58.10 8.5826 58.49 8.9746
48 87.07 -9.2592 87.51 -8.8121
49 86.52 -6.9810 86.84 -6.6630
50 60.51 -2.1137 61.04 -1.5852
51 95.09 6.7937 95.63 7.3308
52 -17.60 -4.9104 -17.24 -4.5450
53 44.34 -3.6406 44.69 -3.2918
54 0.81 -16.1371 1.39 -15.5583
55 424.92 -8.7468 425.72 -7.9431
56 250.16 1.7011 250.74 2.2868
57 62.67 -2.6239 62.73 -2.5695
58 17.95 4.7268 18.07 4.8516
59 48.37 -1.4478 49.19 -0.6261
60 283.56 1.4429 283.83 1.7039
61 88.87 -8.0744 89.46 -7.4816
62 4.48 2.2727 4.77 2.5636
63 319.09 -12.0117 320.04 -11.0615
64 -51.56 -6.2050 -51.33 -5.9685
65 181.12 -4.2421 181.73 -3.6256
66 11.30 3.4272 11.54 3.6620
67 129.73 -3.9885 129.97 -3.7420
68 104.91 1.1627 105.30 1.5520
69 209.50 8.2552 210.08 8.8351
70 63.68 1.0904 64.03 1.4354
71 85.93 -9.3843 86.22 -9.0935
72 135.44 -13.4934 135.80 -13.1376
73 -45.29 -7.7912 -45.15 -7.6498
74 -2.18 -19.5748 -2.05 -19.4432
75 47.15 14.5887 47.69 15.1359
76 62.95 -2.5436 63.07 -2.4300
77 105.00 13.3580 105.41 13.7725
78 210.40 -14.8379 210.91 -14.3290
79 144.82 5.2800 145.52 5.9854
80 28.19 -9.0337 28.30 -8.9156
81 87.77 0.9491 88.18 1.3507
82 -119.02 1.4177 -118.80 1.6429
83 -163.28 5.7651 -163.01 6.0425
84 -19.63 -1.2820 -19.55 -1.2098
85 -125.06 -7.3382 -124.52 -6.8051
86 6.26 -0.0963 6.41 0.0541
87 -65.82 -11.3589 -65.69 -11.2306
88 -393.57 1.3117 -393.36 1.5280
89 -197.77 2.4108 -197.57 2.6063
90 did not converge!!
91 28.88 -8.7864 29.24 -8.4207
92 -8.10 -0.2530 -7.91 -0.0641
93 22.56 5.1529 22.81 5.4076
94 37.46 -7.1611 37.92 -6.6971
95 -343.06 -1.2449 -342.77 -0.9491
96 -84.66 3.0868 -84.49 3.2635
97 -135.34 -3.8770 -135.07 -3.6053
98 175.43 -6.1727 176.08 -5.5259
99 66.23 -1.6334 66.55 -1.3185
100 -98.39 0.4632 -98.25 0.6027
101 18.80 -1.6506 19.41 -1.0404
102 -6.55 3.9794 -6.25 4.2783
103 -163.30 8.3928 -163.03 8.6701
104 -220.39 -12.4893 -220.18 -12.2810
105 -106.25 1.0413 -106.01 1.2811
106 -98.66 2.2572 -98.26 2.6564
107 -110.18 14.6133 -109.97 14.8291
108 -123.37 2.5895 -123.20 2.7644
109 -2.81 5.6677 -2.61 5.8603
110 -183.87 3.1461 -183.68 3.3340
111 -351.67 10.6863 -351.37 10.9872
112 -365.19 -5.3479 -364.98 -5.1430
113 46.23 0.7621 46.67 1.2068
114 -144.35 2.5517 -143.92 2.9810
115 -62.62 5.3237 -62.23 5.7126
116 265.78 -9.3691 266.33 -8.8288
117 -23.67 1.7875 -23.32 2.1359
118 41.33 -11.2354 41.58 -10.9900
119 246.63 5.2575 247.02 5.6560
120 44.20 -0.9747 44.72 -0.4554
121 -64.79 -5.3434 -64.66 -5.2145
122 173.54 -19.3264 173.87 -18.9943
123 -122.54 3.0287 -122.30 3.2677
124 -314.14 -2.7564 -313.68 -2.2960
125 52.45 -10.1762 52.88 -9.7382
126 56.81 -3.2381 57.06 -2.9901
127 -69.09 -4.9865 -68.92 -4.8224
128 -65.48 -3.3022 -65.01 -2.8258
129 -568.31 2.3106 -567.85 2.7671
130 -202.35 -10.2380 -202.18 -10.0693
131 -100.99 -4.9880 -100.72 -4.7164
132 -36.09 1.8186 -35.76 2.1503
133 121.54 13.8940 121.88 14.2272
134 -79.88 2.0614 -79.71 2.2243
135 50.32 10.8146 50.86 11.3465
136 44.76 -4.4162 45.18 -3.9958
137 -9.62 -3.2762 -9.49 -3.1440
138 51.95 4.4846 52.24 4.7656
139 -261.97 4.7224 -261.70 5.0000
140 14.51 -10.8796 14.98 -10.4056
141 -118.60 -3.7987 -118.35 -3.5522
142 -88.50 -2.2331 -87.94 -1.6716
143 -188.04 4.3714 -187.84 4.5792
144 172.41 -6.6523 173.00 -6.0549
145 -173.61 0.2823 -173.43 0.4619
146 -61.28 -6.2730 -61.19 -6.1813
147 -67.13 0.9289 -66.69 1.3624
148 -281.42 -21.6441 -281.19 -21.4191
149 -113.27 3.7240 -112.99 4.0048
150 -125.05 -5.6795 -124.90 -5.5334
151 -217.23 7.9746 -216.82 8.3890
152 57.70 -1.4884 58.10 -1.0857
153 285.71 -15.9390 286.27 -15.3852
154 -318.72 -6.0614 -318.43 -5.7717
155 -82.51 -10.2796 -82.43 -10.1964
156 -89.00 -11.2086 -88.53 -10.7434
157 -236.93 3.7530 -236.84 3.8391
158 -178.65 -14.5298 -178.39 -14.2637
159 184.02 3.6282 184.61 4.2147
160 131.53 3.7142 132.03 4.2109
161 -65.00 14.3539 -64.39 14.9649
162 -69.55 -5.3004 -69.37 -5.1202
163 -46.14 -3.6565 -45.86 -3.3753
164 57.55 5.2673 58.05 5.7640
165 -143.17 -6.5381 -142.89 -6.2556
MD -2.37 -2.02
MAD 6.11 6.04
RMSD 7.87 7.78