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Systematic Comparison of Experimental, Quantum Mechanical, and Molecular Mechanical Bond Lengths for Organic Molecules

✍ Scribed by Ma, Buyong; Lii, Jenn-Huei; Schaefer, Henry F.; Allinger, Norman L.


Book ID
124069421
Publisher
American Chemical Society
Year
1996
Tongue
English
Weight
293 KB
Volume
100
Category
Article
ISSN
0022-3654

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## Abstract QM/MM methods have been developed as a computationally feasible solution to QM simulation of chemical processes, such as enzyme‐catalyzed reactions, within a more approximate MM representation of the condensed‐phase environment. However, there has been no independent method for checking