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The MB08-165 subset - Results for oPBE

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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.

oPBE oPBE-D
# Result Res. - Ref. Result Res. - Ref.
1 111.08 -17.9036 112.70 -16.2766
2 8.60 -1.6042 11.74 1.5428
3 -43.11 21.4122 -34.64 29.8812
4 52.19 -12.0305 56.90 -7.3155
5 94.03 -9.3088 96.20 -7.1438
6 99.09 4.2242 101.83 6.9712
7 -75.30 8.4918 -75.18 8.6108
8 -83.00 4.8645 -78.85 9.0155
9 110.29 8.4395 112.72 10.8655
10 58.66 -14.7683 62.81 -10.6183
11 -57.44 12.4876 -54.48 15.4506
12 8.83 2.5388 9.96 3.6638
13 -5.33 2.4015 -3.36 4.3655
14 198.23 -14.6132 210.52 -2.3192
15 145.29 -22.4903 148.01 -19.7793
16 69.12 -1.5370 75.13 4.4730
17 81.79 -12.0004 84.07 -9.7274
18 -0.80 1.3379 -0.11 2.0339
19 78.60 -1.2058 82.08 2.2662
20 298.19 -16.9382 309.80 -5.3292
21 127.55 -17.8312 129.99 -15.3912
22 71.87 -10.1587 75.45 -6.5737
23 31.76 -1.6506 40.29 6.8834
24 155.84 -10.7844 159.02 -7.6054
25 -38.11 -3.3164 -35.45 -0.6564
26 -52.15 1.7728 -51.04 2.8808
27 -61.30 2.9615 -61.32 2.9395
28 219.49 -8.8013 222.35 -5.9443
29 116.22 -25.2971 120.75 -20.7701
30 4.78 10.0208 6.35 11.5918
31 187.37 -11.9807 189.23 -10.1217
32 317.27 -29.4977 332.48 -14.2867
33 229.56 -17.2797 231.52 -15.3147
34 -5.92 3.7989 3.81 13.5209
35 -6.01 -1.0882 -1.66 3.2598
36 -37.42 -2.9918 -25.80 8.6332
37 -188.21 11.1491 -185.22 14.1421
38 45.76 4.1019 48.00 6.3419
39 27.17 1.6440 30.33 4.8040
40 140.40 -4.5757 150.04 5.0623
41 258.51 -14.6259 263.24 -9.8949
42 298.97 -17.1118 307.54 -8.5388
43 15.58 -16.2684 20.10 -11.7474
44 2.18 -1.5695 3.15 -0.6005
45 61.12 -4.4297 65.52 -0.0247
46 39.34 2.7187 44.03 7.4097
47 49.02 -0.5009 63.10 13.5881
48 81.64 -14.6883 83.87 -12.4553
49 79.60 -13.9067 84.54 -8.9677
50 52.14 -10.4860 55.26 -7.3600
51 84.29 -4.0033 95.87 7.5757
52 -14.55 -1.8605 -13.59 -0.8915
53 42.52 -5.4613 42.89 -5.0883
54 14.48 -2.4706 17.93 0.9834
55 389.28 -44.3845 395.65 -38.0165
56 231.83 -16.6290 245.54 -2.9120
57 61.28 -4.0163 65.50 0.2027
58 14.18 0.9598 18.30 5.0828
59 42.73 -7.0888 45.20 -4.6188
60 265.02 -17.1033 267.87 -14.2523
61 84.04 -12.8974 87.55 -9.3924
62 1.19 -1.0229 2.63 0.4231
63 305.01 -26.0853 310.59 -20.5133
64 -42.18 3.1821 -41.43 3.9321
65 159.79 -25.5685 164.87 -20.4915
66 8.99 1.1107 13.48 5.6047
67 127.25 -6.4708 129.29 -4.4288
68 102.78 -0.9676 103.88 0.1264
69 189.60 -11.6475 193.12 -8.1325
70 56.03 -6.5665 58.86 -3.7315
71 81.69 -13.6238 83.05 -12.2628
72 129.80 -19.1381 137.74 -11.1971
73 -31.90 5.6070 -30.94 6.5670
74 26.64 9.2469 29.64 12.2439
75 33.76 1.2000 35.58 3.0240
76 64.50 -1.0015 68.93 3.4355
77 91.13 -0.5051 94.16 2.5239
78 204.37 -20.8702 207.03 -18.2052
79 126.88 -12.6554 129.72 -9.8144
80 37.83 0.6084 41.13 3.9114
81 80.61 -6.2162 92.74 5.9128
82 -114.67 5.7669 -112.87 7.5669
83 -155.74 13.3112 -150.91 18.1352
84 -19.11 -0.7648 -18.30 0.0432
85 -127.60 -9.8823 -127.35 -9.6323
86 8.80 2.4406 9.97 3.6066
87 -49.70 4.7663 -47.50 6.9663
88 -380.36 14.5285 -378.54 16.3455
89 -184.78 15.4035 -183.27 16.9115
90 -108.31 0.6879 -107.66 1.3389
91 29.16 -8.5016 30.23 -7.4306
92 -8.76 -0.9190 -6.57 1.2760
93 14.33 -3.0702 16.79 -0.6142
94 25.58 -19.0451 27.51 -17.1081
95 -335.25 6.5705 -330.77 11.0455
96 -86.90 0.8455 -84.59 3.1545
97 -133.26 -1.7980 -131.11 0.3540
98 152.64 -28.9644 155.49 -26.1164
99 52.60 -15.2629 54.24 -13.6299
100 -89.40 9.4530 -89.34 9.5150
101 3.60 -16.8548 5.91 -14.5388
102 -15.07 -4.5404 -10.12 0.4096
103 -164.10 7.5923 -162.37 9.3263
104 -193.31 14.5916 -186.27 21.6346
105 -100.47 6.8155 -98.70 8.5915
106 -96.30 4.6174 -94.35 6.5674
107 -109.06 15.7328 -106.62 18.1758
108 -127.16 -1.2045 -123.55 2.4095
109 -7.15 1.3250 -5.85 2.6240
110 -183.86 3.1553 -181.75 5.2613
111 -338.67 23.6825 -337.75 24.6035
112 -356.44 3.4037 -354.52 5.3237
113 42.13 -3.3402 51.88 6.4148
114 -128.91 17.9907 -126.06 20.8437
115 -56.26 11.6818 -54.84 13.1028
116 238.06 -37.0974 242.19 -32.9594
117 -26.19 -0.7366 -25.53 -0.0736
118 41.11 -11.4543 42.36 -10.2103
119 214.86 -26.5057 217.54 -23.8277
120 41.58 -3.5992 54.40 9.2268
121 -58.77 0.6761 -57.80 1.6491
122 162.04 -30.8276 163.51 -29.3566
123 -120.89 4.6795 -118.29 7.2785
124 -288.96 22.4215 -288.34 23.0495
125 49.27 -13.3525 59.37 -3.2575
126 48.13 -11.9243 49.89 -10.1573
127 -61.18 2.9208 -61.25 2.8458
128 -65.65 -3.4655 -60.58 1.6015
129 -541.82 28.8007 -541.71 28.9037
130 -188.97 3.1403 -187.28 4.8273
131 -97.09 -1.0927 -94.87 1.1283
132 -39.37 -1.4586 -38.59 -0.6836
133 97.52 -10.1305 102.82 -4.8305
134 -75.27 6.6716 -75.02 6.9216
135 34.45 -5.0594 37.82 -1.6924
136 42.86 -6.3188 43.78 -5.3958
137 -7.51 -1.1567 -6.93 -0.5767
138 43.53 -3.9437 50.78 3.3123
139 -254.19 12.5031 -251.91 14.7871
140 15.24 -10.1464 16.78 -8.6054
141 -115.32 -0.5268 -112.60 2.2002
142 -102.71 -16.4397 -100.38 -14.1137
143 -186.18 6.2335 -183.98 8.4335
144 165.87 -13.1896 170.01 -9.0486
145 -159.36 14.5311 -158.01 15.8841
146 -54.24 0.7641 -49.32 5.6871
147 -65.08 2.9719 -64.31 3.7509
148 -252.56 7.2164 -252.81 6.9654
149 -115.21 1.7823 -112.86 4.1393
150 -110.00 9.3708 -107.46 11.9088
151 -212.90 12.3095 -212.08 13.1315
152 45.74 -13.4436 48.14 -11.0466
153 263.71 -37.9436 267.00 -34.6506
154 -294.30 18.3560 -294.21 18.4490
155 -66.36 5.8709 -59.45 12.7809
156 -70.36 7.4265 -69.85 7.9365
157 -228.99 11.6881 -228.75 11.9291
158 -163.39 0.7379 -162.72 1.3989
159 153.12 -27.2699 158.00 -22.3919
160 115.15 -12.6672 119.20 -8.6202
161 -72.57 6.7853 -69.70 9.6533
162 -61.22 3.0305 -61.31 2.9345
163 -57.28 -14.7979 -55.54 -13.0539
164 43.59 -8.7000 46.17 -6.1170
165 -135.31 1.3194 -131.76 4.8684
MD -3.43 -0.05
MAD 9.53 9.15
RMSD 12.75 11.81
max 28.80 29.88
min -44.38 -38.02