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HEAVY28 reference data

Taken from (this work).
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: -1 x (Total Energy of "bih3_2") + 2 x (Total Energy of "bih3") = 1.16

# Systems Stoichiometry Ref.
1 bih3_2 bih3 -1 2 1.16
2 bih3_h2o bih3 h2o -1 1 1 2.49
3 bih3_h2s bih3 h2s -1 1 1 1.36
4 bih3_hcl bih3 hcl -1 1 1 0.77
5 bih3_hbr bih3 hbr -1 1 1 0.98
6 bih3_hi bih3 hi -1 1 1 1.30
7 bih3_nh3 bih3 nh3 -1 1 1 0.60
8 pbh4_2 pbh4 -1 2 1.25
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55
10 pbh4_h2o pbh4 h2o -1 1 1 0.36
11 pbh4_hcl pbh4 hcl -1 1 1 0.75
12 pbh4_hbr pbh4 hbr -1 1 1 0.93
13 pbh4_hi pbh4 hi -1 1 1 1.18
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65
15 sbh3_2 sbh3 -1 2 1.28
16 sbh3_h2o sbh3 h2o -1 1 1 1.57
17 sbh3_h2s sbh3 h2s -1 1 1 1.06
18 sbh3_hcl sbh3 hcl -1 1 1 2.02
19 sbh3_hbr sbh3 hbr -1 1 1 1.89
20 sbh3_hi sbh3 hi -1 1 1 1.49
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84
22 teh2_2 teh2 -1 2 0.52
23 teh2_h2o teh2 h2o -1 1 1 0.68
24 teh2_h2s teh2 h2s -1 1 1 0.48
25 teh2_hcl teh2 hcl -1 1 1 1.23
26 teh2_hbr teh2 hbr -1 1 1 1.22
27 teh2_hi teh2 hi -1 1 1 0.80
28 teh2_nh3 teh2 nh3 -1 1 1 3.35