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The MB08-165 subset - Results for B3LYP

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. J. Chem. Theory Comput. 2011, 7, 291-309.

B3LYP B3LYP-D3
# Result Res. - Ref. Result Res. - Ref.
1 117.08 -11.8986 118.82 -10.1658
2 14.89 4.6915 17.56 7.3649
3 -74.52 -9.9999 -71.35 -6.8349
4 51.89 -12.3302 57.33 -6.8882
5 96.81 -6.5341 99.93 -3.4122
6 87.49 -7.3738 90.30 -4.5636
7 -80.50 3.2959 -79.49 4.3060
8 -87.88 -0.0219 -87.25 0.6141
9 94.20 -7.6592 98.66 -3.1929
10 62.06 -11.3758 63.90 -9.5291
11 -67.00 2.9268 -64.62 5.3052
12 4.92 -1.3748 5.55 -0.7392
13 -6.36 1.3653 -3.21 4.5196
14 202.59 -10.2496 204.70 -8.1444
15 153.81 -13.9750 158.04 -9.7468
16 66.60 -4.0490 67.12 -3.5287
17 79.12 -14.6763 82.98 -10.8135
18 -5.45 -3.3100 -4.36 -2.2197
19 69.54 -10.2737 72.88 -6.9315
20 303.63 -11.5002 305.98 -9.1532
21 122.39 -22.9893 126.61 -18.7786
22 77.42 -4.6030 80.79 -1.2301
23 29.62 -3.7917 30.39 -3.0193
24 145.27 -21.3498 149.70 -16.9185
25 -33.54 1.2628 -30.36 4.4370
26 -54.19 -0.2712 -52.38 1.5460
27 -65.53 -1.2717 -65.10 -0.8387
28 223.16 -5.1342 226.54 -1.7553
29 128.83 -12.6928 134.91 -6.6142
30 3.39 8.6251 5.63 10.8694
31 194.21 -5.1409 197.05 -2.3013
32 317.64 -29.1210 321.52 -25.2412
33 238.41 -8.4319 241.91 -4.9326
34 -2.29 7.4209 0.06 9.7721
35 -11.27 -6.3508 -9.63 -4.7167
36 -38.57 -4.1380 -36.22 -1.7871
37 -204.54 -5.1762 -198.32 1.0384
38 39.90 -1.7555 43.50 1.8497
39 20.95 -4.5679 25.99 0.4671
40 127.39 -17.5896 134.83 -10.1437
41 268.66 -4.4702 272.80 -0.3331
42 305.39 -10.6929 307.88 -8.2023
43 9.65 -22.1984 15.39 -16.4548
44 1.76 -1.9901 2.77 -0.9818
45 58.78 -6.7709 59.50 -6.0430
46 24.97 -11.6554 26.31 -10.3094
47 50.61 1.0900 52.39 2.8700
48 85.57 -10.7579 89.61 -6.7142
49 78.57 -14.9319 84.28 -9.2232
50 53.28 -9.3466 57.03 -5.5958
51 89.61 1.3142 91.85 3.5576
52 -26.76 -14.0642 -24.07 -11.3760
53 36.54 -11.4426 38.57 -9.4120
54 4.19 -12.7579 10.25 -6.6950
55 404.64 -29.0218 412.15 -21.5127
56 240.57 -7.8856 243.10 -5.3569
57 58.93 -6.3668 59.41 -5.8839
58 14.57 1.3489 15.67 2.4445
59 44.37 -5.4500 47.50 -2.3124
60 273.89 -8.2350 277.67 -4.4494
61 83.63 -13.3102 88.50 -8.4383
62 0.68 -1.5312 2.27 0.0599
63 309.87 -21.2284 317.10 -13.9994
64 -46.46 -1.1016 -45.56 -0.2039
65 167.97 -17.3904 174.50 -10.8600
66 6.19 -1.6874 8.76 0.8867
67 124.69 -9.0239 126.79 -6.9280
68 103.60 -0.1507 105.30 1.5460
69 198.92 -2.3293 201.95 0.7058
70 58.45 -4.1416 62.83 0.2392
71 85.56 -9.7560 88.25 -7.0614
72 131.25 -17.6868 132.75 -16.1868
73 -41.10 -3.5982 -39.43 -1.9243
74 5.80 -11.5945 7.36 -10.0262
75 34.04 1.4855 37.30 4.7421
76 61.97 -3.5288 62.49 -3.0042
77 88.92 -2.7217 92.34 0.7043
78 208.92 -16.3161 212.65 -12.5873
79 133.23 -6.3081 136.00 -3.5388
80 30.10 -7.1226 32.02 -5.2006
81 81.82 -5.0070 83.57 -3.2600
82 -118.83 1.6115 -116.81 3.6338
83 -169.11 -0.0638 -166.72 2.3243
84 -20.11 -1.7630 -19.18 -0.8319
85 -125.15 -7.4299 -123.91 -6.1888
86 4.92 -1.4395 5.59 -0.7674
87 -65.90 -11.4364 -63.79 -9.3247
88 -409.48 -14.5962 -405.88 -10.9963
89 -206.57 -6.3865 -204.13 -3.9502
90 -110.74 -1.7413 -109.62 -0.6245
91 27.85 -9.8121 30.75 -6.9117
92 -10.47 -2.6307 -7.13 0.7166
93 19.39 1.9889 21.74 4.3388
94 30.70 -13.9254 33.62 -10.9994
95 -357.58 -15.7676 -352.09 -10.2708
96 -94.58 -6.8261 -92.35 -4.6016
97 -136.95 -5.4918 -133.49 -2.0264
98 162.06 -19.5497 165.53 -16.0790
99 57.75 -10.1133 60.06 -7.8077
100 -95.50 3.3499 -94.84 4.0127
101 7.58 -12.8683 9.95 -10.4986
102 -15.29 -4.7590 -10.37 0.1596
103 -167.01 4.6908 -164.56 7.1392
104 -208.82 -0.9145 -207.55 0.3497
105 -104.09 3.2013 -101.82 5.4672
106 -102.41 -1.4975 -99.65 1.2667
107 -110.97 13.8297 -108.71 16.0854
108 -139.06 -13.1036 -135.46 -9.5009
109 -6.16 2.3119 -4.95 3.5256
110 -190.56 -3.5478 -188.20 -1.1840
111 -355.78 6.5762 -353.62 8.7343
112 -374.64 -14.7989 -371.22 -11.3822
113 33.86 -11.6077 38.51 -6.9597
114 -137.81 9.0867 -133.99 12.9053
115 -65.85 2.0937 -63.70 4.2418
116 251.36 -23.7915 255.18 -19.9729
117 -25.38 0.0783 -23.49 1.9723
118 39.98 -12.5919 41.51 -11.0547
119 231.01 -10.3536 233.49 -7.8740
120 41.68 -3.4943 44.17 -1.0082
121 -61.75 -2.3021 -60.79 -1.3365
122 161.19 -31.6766 164.21 -28.6546
123 -121.03 4.5427 -118.07 7.5026
124 -313.50 -2.1144 -311.55 -0.1650
125 47.52 -15.1011 52.55 -10.0687
126 48.80 -11.2516 51.63 -8.4231
127 -65.38 -1.2787 -64.98 -0.8797
128 -70.22 -8.0410 -63.54 -1.3636
129 -572.00 -1.3802 -568.97 1.6491
130 -210.86 -18.7499 -208.42 -16.3092
131 -99.13 -3.1341 -96.69 -0.6952
132 -45.07 -7.1586 -43.00 -5.0885
133 105.15 -2.4940 108.46 0.8127
134 -79.59 2.3510 -78.95 2.9895
135 37.80 -1.7119 41.75 2.2415
136 37.19 -11.9888 39.85 -9.3290
137 -8.85 -2.4990 -8.26 -1.9064
138 43.37 -4.0989 45.66 -1.8124
139 -260.26 6.4338 -257.13 9.5636
140 14.45 -10.9428 16.93 -8.4626
141 -123.85 -9.0503 -121.20 -6.4050
142 -102.18 -15.9087 -98.03 -11.7597
143 -189.37 3.0454 -186.98 5.4301
144 166.76 -12.3015 170.91 -8.1533
145 -202.43 -28.5427 -200.23 -26.3365
146 -60.51 -5.5080 -58.78 -3.7734
147 -67.77 0.2867 -65.84 2.2179
148 -284.45 -24.6805 -282.46 -22.6827
149 -123.55 -6.5527 -120.58 -3.5861
150 -121.95 -2.5829 -119.65 -0.2809
151 -225.82 -0.6099 -224.08 1.1265
152 50.93 -8.2604 53.70 -5.4881
153 275.14 -26.5104 280.86 -20.7902
154 -319.95 -7.2945 -318.34 -5.6834
155 -81.16 -8.9230 -79.47 -7.2402
156 -84.33 -6.5369 -82.26 -4.4726
157 -242.63 -1.9470 -241.67 -0.9907
158 -175.68 -11.5605 -173.57 -9.4507
159 166.57 -13.8209 173.32 -7.0667
160 121.53 -6.2897 126.39 -1.4273
161 -72.72 6.6344 -68.47 10.8852
162 -65.41 -1.1623 -65.08 -0.8332
163 -63.30 -20.8189 -59.57 -17.0856
164 47.37 -4.9219 50.75 -1.5323
165 -145.69 -9.0637 -142.71 -6.0823
MD -6.90 -4.08
MAD 8.20 6.40
RMSD 10.62 8.53