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Method and basis set analysis of oxorhenium(V) complexes for theoretical calculations

โœ Scribed by Dustin Wayne Demoin; Yawen Li; Silvia S. Jurisson; Carol A. Deakyne


Book ID
119221108
Publisher
Elsevier
Year
2012
Tongue
English
Weight
512 KB
Volume
997
Category
Article
ISSN
2210-271X

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## Abstract This article compares several quantum mechanical approaches to the computation of chemical shielding tensors in peptide fragments. First, we describe the effects of basis set quality up to the complete basis set (CBS) limit and level of theory (HF, MP2, and DFT) for four different atoms