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QM and QM/MM studies of selectivity in organic and bioorganic chemistry

Bibliographic reference Harvey, Jeremy ; Aggarwal, Varinder K. ; Bathelt, C.M. ; Carreon-Macedo, J.L. ; Gallagher, T. ; et. al. QM and QM/MM studies of selectivity in organic and bioorganic chemistry. In: Journal of Physical Organic Chemistry, Vol. 19, no. 8-9, p. 608-615 (2006)
Permanent URL http://hdl.handle.net/2078/76446
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  7. This ‘energy’ profile (as well as that shown in Fig. 2) includes the potential energy terms for the reacting system, as well as the free energy of solvation. It is therefore a hybrid of energy and free energy terms which is in many ways similar to the frequently used gas-phase potential energy profiles. Note also that here as elsewhere, we cite more significant figures than are strictly warranted based on the expected errors involved in the method. This is because the numbers as obtained from the calculations are quite precise (that is, not accurate compared to experiment, but reproducible with the number of significant figures quoted) and hence are useful for other authors seeking to reproduce some of our work.
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