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The MB08-165 subset - Results for SSB

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.

SSB SSB-D3
# Result Res. - Ref. Result Res. - Ref.
1 113.70 -15.2825 114.87 -14.1130
2 16.99 6.7911 18.51 8.3151
3 -17.36 47.1597 -15.82 48.7011
4 59.29 -4.9213 61.93 -2.2846
5 103.72 0.3813 105.50 2.1596
6 104.02 9.1557 105.56 10.6964
7 -73.64 10.1482 -72.78 11.0114
8 -86.28 1.5793 -85.85 2.0087
9 130.11 28.2551 132.19 30.3353
10 55.62 -17.8105 56.61 -16.8241
11 -52.09 17.8412 -50.70 19.2310
12 14.43 8.1372 14.83 8.5355
13 1.67 9.3970 3.48 11.2076
14 207.25 -5.5937 208.42 -4.4181
15 147.40 -20.3835 149.62 -18.1620
16 75.93 5.2813 76.26 5.6073
17 89.35 -4.4461 91.71 -2.0841
18 3.48 5.6192 4.14 6.2823
19 99.05 19.2398 100.77 20.9614
20 308.66 -6.4698 309.87 -5.2558
21 140.37 -5.0097 142.47 -2.9172
22 78.08 -3.9422 79.99 -2.0348
23 35.30 1.8926 35.77 2.3627
24 181.95 15.3298 184.11 17.4925
25 -30.74 4.0616 -29.00 5.8011
26 -46.95 6.9732 -45.97 7.9513
27 -63.56 0.6925 -63.24 1.0184
28 226.87 -1.4280 228.72 0.4219
29 109.31 -32.2146 112.19 -29.3271
30 11.58 16.8233 12.83 18.0643
31 189.02 -10.3294 190.68 -8.6705
32 316.34 -30.4243 318.09 -28.6748
33 234.59 -12.2508 236.71 -10.1308
34 -11.04 -1.3218 -9.72 -0.0012
35 -6.26 -1.3410 -5.46 -0.5418
36 -42.96 -8.5303 -41.75 -7.3169
37 -191.72 7.6449 -188.76 10.5969
38 47.30 5.6446 49.27 7.6176
39 38.60 13.0796 41.16 15.6379
40 161.76 16.7807 165.51 20.5345
41 266.80 -6.3373 268.66 -4.4699
42 308.31 -7.7776 309.56 -6.5276
43 26.59 -5.2621 29.51 -2.3390
44 3.32 -0.4299 3.95 0.2029
45 66.55 1.0020 66.96 1.4171
46 55.29 18.6653 55.91 19.2855
47 56.98 7.4593 58.03 8.5135
48 76.81 -19.5210 78.98 -17.3416
49 88.41 -5.0889 91.22 -2.2790
50 57.65 -4.9731 59.88 -2.7463
51 88.05 -0.2452 89.45 1.1514
52 -0.95 11.7442 0.51 13.2085
53 41.74 -6.2463 42.86 -5.1223
54 32.41 15.4629 35.54 18.5886
55 400.80 -32.8678 404.79 -28.8728
56 239.49 -8.9649 241.06 -7.3935
57 66.51 1.2172 66.75 1.4529
58 21.79 8.5666 22.38 9.1560
59 48.39 -1.4209 50.56 0.7402
60 280.21 -1.9110 282.11 -0.0097
61 92.16 -4.7754 94.81 -2.1289
62 2.54 0.3269 3.49 1.2765
63 322.08 -9.0185 325.95 -5.1510
64 -38.34 7.0198 -37.78 7.5794
65 159.98 -25.3789 163.29 -22.0718
66 22.57 14.6969 23.88 15.9994
67 134.86 1.1429 136.04 2.3270
68 111.14 7.3897 112.22 8.4707
69 203.37 2.1261 205.19 3.9375
70 56.55 -6.0452 58.69 -3.9064
71 76.15 -19.1626 77.54 -17.7775
72 121.89 -27.0463 122.82 -26.1195
73 -27.08 10.4220 -26.22 11.2847
74 46.03 28.6366 46.83 29.4431
75 35.69 3.1360 37.54 4.9822
76 70.57 5.0753 70.87 5.3773
77 112.19 20.5507 114.10 22.4630
78 205.06 -20.1816 207.08 -18.1549
79 133.92 -5.6218 135.79 -3.7503
80 44.23 7.0128 45.17 7.9500
81 91.64 4.8144 92.76 5.9350
82 -115.56 4.8848 -114.48 5.9610
83 -159.68 9.3656 -158.40 10.6490
84 -18.10 0.2478 -17.61 0.7372
85 -153.43 -35.7157 -152.46 -34.7396
86 14.40 8.0430 14.82 8.4625
87 -42.58 11.8782 -41.58 12.8768
88 -366.86 28.0241 -365.11 29.7793
89 -173.41 26.7659 -172.17 28.0086
90 -108.10 0.9017 -107.19 1.8049
91 17.78 -19.8810 19.34 -18.3194
92 -8.32 -0.4799 -6.77 1.0675
93 18.56 1.1580 19.83 2.4227
94 27.59 -17.0333 29.23 -15.3942
95 -335.20 6.6150 -332.66 9.1517
96 -75.31 12.4361 -74.19 13.5597
97 -134.48 -3.0161 -132.68 -1.2195
98 159.97 -21.6399 162.09 -19.5149
99 52.41 -15.4613 53.66 -14.2068
100 -93.67 5.1834 -93.25 5.6042
101 6.76 -13.6891 8.32 -12.1297
102 -21.39 -10.8641 -19.05 -8.5165
103 -172.01 -0.3101 -170.70 1.0001
104 -201.52 6.3792 -200.78 7.1212
105 -99.98 7.3107 -98.75 8.5327
106 -95.94 4.9728 -94.44 6.4795
107 -95.98 28.8186 -94.81 29.9892
108 -105.99 19.9711 -104.27 21.6914
109 1.84 10.3177 2.58 11.0580
110 -190.21 -3.2008 -189.08 -2.0637
111 -338.99 23.3648 -337.74 24.6160
112 -368.02 -8.1838 -366.39 -6.5460
113 28.81 -16.6518 31.17 -14.2918
114 -124.60 22.2955 -122.57 24.3332
115 -53.15 14.7926 -51.86 16.0789
116 242.36 -32.7923 244.50 -30.6537
117 -34.57 -9.1172 -33.47 -8.0094
118 35.17 -17.4016 36.07 -16.4994
119 223.16 -18.2088 224.60 -16.7705
120 46.93 1.7551 48.52 3.3460
121 -63.29 -3.8370 -62.75 -3.2975
122 163.85 -29.0100 165.50 -27.3611
123 -113.33 12.2428 -111.76 13.8051
124 -289.53 21.8564 -288.20 23.1866
125 49.67 -12.9560 52.13 -10.4927
126 49.75 -10.3019 51.22 -8.8324
127 -63.49 0.6071 -63.16 0.9357
128 -67.46 -5.2756 -64.28 -2.0971
129 -572.58 -1.9623 -570.80 -0.1872
130 -172.79 19.3167 -171.61 20.4996
131 -99.81 -3.8076 -98.49 -2.4919
132 -36.07 1.8436 -34.91 3.0006
133 112.84 5.1910 114.58 6.9291
134 -76.33 5.6128 -75.89 6.0526
135 51.66 12.1462 53.80 14.2896
136 42.59 -6.5896 44.10 -5.0778
137 -6.38 -0.0266 -5.99 0.3634
138 50.69 3.2228 51.91 4.4385
139 -267.76 -1.0610 -266.13 0.5685
140 11.73 -13.6626 13.22 -12.1634
141 -100.96 13.8327 -99.60 15.1998
142 -117.84 -31.5740 -115.54 -29.2737
143 -189.10 3.3120 -187.83 4.5805
144 180.89 1.8343 183.24 4.1782
145 -108.41 65.4782 -107.31 66.5826
146 -56.80 -1.7929 -56.02 -1.0109
147 -68.60 -0.5417 -67.39 0.6705
148 -239.77 20.0007 -238.71 21.0626
149 -101.46 15.5377 -99.94 17.0558
150 -108.92 10.4500 -107.82 11.5470
151 -209.87 15.3398 -208.77 16.4344
152 46.75 -12.4415 48.34 -10.8469
153 268.82 -32.8350 271.80 -29.8520
154 -295.88 16.7805 -294.88 17.7748
155 -66.38 5.8575 -65.63 6.5986
156 -55.27 22.5227 -53.96 23.8318
157 -230.70 9.9821 -230.19 10.4942
158 -171.63 -7.5090 -170.42 -6.2985
159 154.41 -25.9847 157.86 -22.5319
160 127.07 -0.7472 129.68 1.8630
161 -59.50 19.8595 -57.20 22.1542
162 -63.61 0.6428 -63.32 0.9305
163 -49.58 -7.0922 -47.73 -5.2465
164 44.53 -7.7566 46.49 -5.7927
165 -151.91 -15.2830 -150.33 -13.6988
MD 0.71 2.23
MAD 11.33 11.25
RMSD 15.19 15.15