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AL2X reference data

Taken from Johnson, E. R.; Mori-Sanchez, P.; Cohen, A. J; Yang, W. J. Chem. Phys. 2008, 129, 204112.
(back-corrected experimental values); 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 "al2h6") + 2 x (Total Energy of "alh3") = 35.8

# Systems Stoichiometry Ref.
1al2h6 alh3 -1 2 35.8
2al2f6 alf3 -1 2 52.6
3al2cl6 alcl3 -1 2 31.4
4al2br6 albr3 -1 2 28.4
5al2me4 alme2 -1 2 37.8
6al2me5 alme2 alme3-1 1 1 30.0
7al2me6 alme3 -1 2 21.4