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MB08-165 reference data

Taken from Korth, M.; Grimme, S. J. Chem. Theory Comput. 2009, 5, 993-1003.
(estimated CCSD(T)/CBS); all values are in kcal/mol.

For each reaction, the relevant systems' names, the stoichiometry and the reference value are given.
The systems' names refer to the geometry files.
Negative values in the stoichiometry columns refer to reactants, positive values to products.
Example for reaction 1: -2 x (Total Energy of "001") + 2 x (Total Energy of "170_c") + 1 x (Total Energy of "172_o")+ 2 x (Total Energy of "166_h")= 128.981

# Systems Stoichiometry Ref.
1 001 170_c 172_o 166_h -2 2 1 2 128.981
2 002 171_n 172_o 178_p 166_h -2 1 1 1 5 10.1995
3 003 166_h 169_b 170_c 167_li 171_n -2 -8 4 2 2 1 -64.5198
4 004 168_be 179_s 166_h -2 2 1 4 64.2156
5 005 168_be 180_cl 171_n 166_h -2 2 1 1 3 103.341
6 006 166_h 176_al 169_b 168_be 171_n -2 -4 2 2 2 1 94.8625
7 007 177_si 166_h -2 2 3 -83.7923
8 008 166_h 170_c 167_li -1 -2 2 1 -87.8609
9 009 166_h 176_al 169_b 168_be 173_f -2 -4 2 2 2 1 101.855
10 010 174_na 172_o 166_h -1 1 1 2 73.4314
11 011 168_be 166_h -2 2 5 -69.9266
12 012 169_b 166_h -1 1 2 6.29251
13 013 168_be 178_p 166_h -2 2 1 4 -7.72743
14 014 167_li 172_o 166_h -2 4 1 3 212.84
15 015 168_be 172_o 166_h -2 2 1 4 167.785
16 016 169_b 167_li 166_h -1 1 1 1 70.6529
17 017 168_be 180_cl 179_s 166_h -2 2 1 1 3 93.7936
18 018 175_mg 177_si -1 1 1 -2.14101
19 019 169_b 175_mg 178_p -2 2 2 1 79.8097
20 020 169_b 173_f 167_li 166_h -2 2 1 2 1 315.129
21 021 166_h 168_be 170_c 173_f 179_s -2 -7 2 4 1 1 145.384
22 022 172_o 178_p 166_h -2 1 1 6 82.0241
23 023 169_b 167_li -1 1 2 33.4068
24 024 169_b 168_be 179_s -2 2 2 1 166.621
25 025 171_n 179_s 166_h -2 1 1 6 -34.7981
26 026 169_b 171_n 166_h -1 1 1 1 -53.9231
27 027 166_h 170_c 177_si -1 -1 1 1 -64.2575
28 028 169_b 173_f 172_o 166_h -2 2 1 1 2 228.294
29 029 166_h 170_c 173_f 175_mg 172_o -2 -2 2 1 2 1 141.522
30 030 168_be 171_n 166_h -2 2 1 4 -5.2389
31 031 169_b 173_f 166_h -2 2 1 3 199.354
32 032 166_h 176_al 167_li 171_n 172_o 177_si -2 -7 2 4 1 1 2 346.765
33 033 169_b 180_cl 173_f 166_h -2 2 1 1 2 246.838
34 034 170_c 173_f 167_li -2 2 1 2 -9.71568
35 035 166_h 169_b 170_c 167_li 175_mg -1 -3 1 1 1 1 -4.9177
36 036 166_h 170_c 167_li 174_na -2 -1 2 2 2 -34.4301
37 037 166_h 170_c 175_mg 177_si -2 -5 2 2 2 -199.36
38 038 166_h 168_be 170_c 171_n 172_o -2 -2 2 2 1 1 41.6549
39 039 166_h 169_b 170_c 180_cl 178_p -2 -3 2 2 1 1 25.5228
40 040 166_h 168_be 180_cl 167_li 171_n -2 -3 4 1 2 2 144.978
41 041 176_al 173_f 178_p 166_h -2 2 2 1 1 273.134
42 042 169_b 173_f 167_li 166_h -2 2 1 2 1 316.083
43 043 166_h 176_al 170_c 180_cl 179_s -2 -3 2 2 1 1 31.849
44 044 176_al 166_h -1 1 2 3.75113
45 045 169_b 174_na 166_h -1 1 1 1 65.5461
46 046 166_h 169_b 168_be 174_na 177_si -1 -3 1 1 1 1 36.6235
47 047 167_li 178_p 166_h -2 2 1 5 49.5159
48 048 166_h 176_al 170_c 172_o -2 -2 2 2 1 96.3261
49 049 168_be 179_s 166_h -2 2 1 4 93.5031
50 050 176_al 180_cl 166_h -2 2 1 3 62.6219
51 051 173_f 167_li 171_n 166_h -2 1 2 1 4 88.2948
52 052 166_h 169_b 170_c 179_s -2 -2 2 2 1 -12.6939
53 053 166_h 169_b 170_c 172_o -2 -2 2 2 1 47.9831
54 054 168_be 171_n 166_h -2 4 1 1 16.9482
55 055 180_cl 173_f 175_mg 179_s 166_h -2 1 1 2 1 2 433.664
56 056 173_f 167_li 166_h -2 1 2 5 248.457
57 057 169_b 174_na 166_h -1 1 1 1 65.2968
58 058 167_li 171_n 166_h -1 1 1 2 13.2213
59 059 180_cl 166_h -2 1 7 49.8152
60 060 169_b 173_f 171_n 166_h -2 2 1 1 2 282.122
61 061 168_be 179_s 166_h -2 2 1 4 96.9399
62 062 174_na 166_h -1 1 3 2.20915
63 063 166_h 176_al 173_f 175_mg 179_s -2 -1 2 1 2 1 331.099
64 064 166_h 170_c 171_n 177_si -2 -3 2 1 2 -45.3574
65 065 175_mg 172_o 166_h -2 2 1 4 185.358
66 066 176_al 171_n 166_h -2 2 1 3 7.87624
67 067 166_h 176_al 169_b 171_n -2 -1 2 2 1 133.716
68 068 169_b 171_n 166_h -2 2 1 3 103.749
69 069 173_f 171_n 166_h -2 1 1 6 201.248
70 070 166_h 168_be 170_c 173_f -2 -1 2 2 1 62.5938
71 071 166_h 176_al 170_c 172_o -2 -2 2 2 1 95.3155
72 072 174_na 172_o 177_si -2 2 1 2 148.937
73 073 166_h 169_b 168_be 170_c -1 -2 1 1 1 -37.5031
74 074 166_h 169_b 168_be 167_li 177_si -1 -5 2 1 1 1 17.3911
75 075 170_c 173_f 171_n 172_o -2 2 1 1 1 32.5568
76 076 169_b 167_li 166_h -1 1 1 1 65.4965
77 077 169_b 173_f 171_n 166_h -2 2 1 2 1 91.6377
78 078 176_al 168_be 172_o -2 2 2 1 225.237
79 079 173_f 166_h -2 1 7 139.537
80 080 166_h 169_b 168_be 170_c 167_li -1 -3 1 1 1 1 37.22
81 081 167_li 178_p 166_h -2 2 1 5 86.8257
82 082 166_h 170_c 171_n -2 -3 4 1 -120.44
83 083 166_h 170_c 173_f 167_li -2 -10 6 1 2 -169.048
84 084 166_h 170_c -1 -1 2 -18.3432
85 085 166_h 170_c 172_o -2 -3 4 1 -117.717
86 086 169_b 166_h -1 1 2 6.35849
87 087 166_h 176_al 169_b 170_c 175_mg -1 -4 1 1 1 1 -54.4616
88 088 166_h 170_c 171_n 179_s -2 -9 6 1 1 -394.886
89 089 166_h 169_b 170_c 171_n -2 -7 2 4 1 -200.179
90 090 170_c 166_h -2 2 3 -108.999
91 091 166_h 169_b 170_c 172_o -2 -3 2 2 2 37.6627
92 092 170_c 175_mg -1 1 1 -7.84241
93 093 171_n 178_p 177_si 166_h -2 1 1 2 1 17.4039
94 094 170_c 172_o 179_s 166_h -2 2 1 1 1 44.6214
95 095 166_h 170_c 175_mg 178_p -2 -11 6 2 1 -341.816
96 096 166_h 170_c 178_p -2 -3 4 1 -87.749
97 097 166_h 170_c 179_s -2 -3 4 1 -131.461
98 098 172_o 179_s 166_h -2 1 1 6 181.605
99 099 170_c 172_o 166_h -2 2 1 2 67.8673
100 100 166_h 169_b 170_c -1 -3 1 2 -98.8525
101 101 172_o 166_h -2 1 7 20.4527
102 102 166_h 170_c 175_mg 172_o -2 -1 2 2 1 -10.5301
103 103 166_h 170_c 171_n 172_o -2 -4 4 1 1 -171.697
104 104 166_h 170_c 167_li 177_si -2 -9 4 2 2 -207.901
105 105 166_h 170_c 171_n -2 -3 4 1 -107.287
106 106 166_h 170_c 173_f 178_p -2 -4 4 1 1 -100.917
107 107 170_c 171_n 166_h -2 2 2 1 -124.796
108 108 170_c 171_n 178_p 179_s -2 2 1 1 1 -125.96
109 109 171_n 166_h -1 1 3 -8.47506
110 110 166_h 170_c 175_mg -1 -5 3 1 -187.013
111 111 166_h 170_c 171_n -2 -8 6 1 -362.354
112 112 166_h 170_c 172_o 178_p -2 -9 6 1 1 -359.841
113 113 166_h 170_c 167_li 175_mg 172_o -2 -8 4 2 2 1 45.4665
114 114 166_h 176_al 170_c 171_n -2 -2 2 2 1 -146.899
115 115 170_c 171_n 172_o 166_h -2 2 1 1 1 -67.9433
116 116 176_al 173_f 172_o 178_p 166_h -2 2 1 1 1 1 275.154
117 117 166_h 170_c 173_f -2 -3 4 1 -25.4577
118 118 176_al 172_o 166_h -1 1 1 1 52.5672
119 119 173_f 172_o 178_p 166_h -2 1 1 1 5 241.368
120 120 167_li 179_s 166_h -2 2 1 5 45.1749
121 121 166_h 176_al 170_c -1 -3 1 2 -59.449
122 122 166_h 170_c 172_o 178_p 177_si -2 -5 2 2 1 2 192.865
123 123 170_c 171_n 166_h -2 2 1 2 -125.57
124 124 166_h 170_c 178_p 177_si -2 -8 4 1 2 -311.385
125 125 166_h 170_c 180_cl 167_li 179_s -2 -1 2 1 2 1 62.623
126 126 166_h 169_b 170_c 172_o -2 -2 2 2 1 60.0493
127 127 166_h 170_c 177_si -1 -1 1 1 -64.1
128 128 166_h 170_c 175_mg 178_p -2 -1 2 2 1 -62.1802
129 129 166_h 170_c 172_o -2 -18 10 1 -570.616
130 130 166_h 170_c 179_s 177_si -2 -8 4 1 2 -192.107
131 131 166_h 170_c 178_p -2 -3 4 1 -95.9995
132 132 166_h 169_b 170_c 173_f -2 -7 2 4 1 -37.9086
133 133 173_f 178_p 166_h -2 1 1 6 107.648
134 134 166_h 170_c 171_n 177_si -1 -2 1 1 1 -81.9379
135 135 180_cl 171_n 178_p 166_h -2 1 2 1 4 39.5101
136 136 166_h 169_b 170_c 172_o -2 -2 2 2 1 49.1758
137 137 166_h 170_c 177_si -1 -1 1 1 -6.34873
138 138 171_n 174_na 166_h -2 1 2 5 47.4697
139 139 166_h 170_c 171_n -2 -3 4 1 -266.696
140 140 166_h 169_b 170_c 172_o -2 -2 2 2 1 25.3882
141 141 170_c 179_s 166_h -2 2 1 2 -114.797
142 142 166_h 170_c 172_o 179_s -2 -4 4 1 1 -86.2672
143 143 166_h 170_c 171_n -2 -3 4 1 -192.415
144 144 176_al 180_cl 178_p 166_h -2 2 1 1 2 179.059
145 145 166_h 169_b 170_c 178_p -2 -11 4 4 1 -173.89
146 146 166_h 176_al 170_c 174_na -1 -4 1 2 1 -55.0056
147 147 166_h 170_c 173_f 177_si -2 -3 2 1 2 -68.0568
148 148 166_h 169_b 170_c 179_s 177_si -2 -12 2 4 1 2 -259.774
149 149 170_c 171_n 179_s 166_h -2 2 1 1 1 -116.996
150 150 166_h 176_al 170_c 171_n -2 -7 2 4 1 -119.366
151 151 166_h 170_c 171_n -2 -3 4 1 -225.208
152 152 170_c 171_n 172_o 166_h -2 2 1 1 1 59.1866
153 153 180_cl 172_o 177_si -2 2 1 2 301.652
154 154 166_h 170_c 173_f 177_si -2 -13 6 1 2 -312.657
155 155 166_h 176_al 170_c 167_li -1 -6 2 2 1 -72.233
156 156 166_h 180_cl 177_si -2 -3 1 4 -77.7889
157 157 166_h 170_c -1 -6 4 -240.681
158 158 166_h 170_c 172_o 177_si -2 -8 4 1 2 -164.123
159 159 175_mg 172_o 178_p 166_h -2 2 1 1 3 180.391
160 160 180_cl 178_p 166_h -2 2 1 5 127.82
161 161 180_cl 171_n 166_h -2 1 2 5 -79.3552
162 162 166_h 170_c 177_si -1 -1 1 1 -64.248
163 163 166_h 170_c 172_o 179_s -2 -4 4 1 1 -42.483
164 164 170_c 171_n 172_o 166_h -2 2 1 1 1 52.2871
165 165 166_h 170_c 167_li 172_o -2 -10 6 2 1 -136.63