Subvalence Orbitals and Diffuse Functions in Accurate Electronic Structure Calculations: Insights from Nitrogenase Fe–S Dimer Clusters

Journal:
The Journal of Physical Chemistry Letters
Published:
DOI:
10.1021/acs.jpclett.5c02068
Affiliations:
1
Authors:
3
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Institutions Authors Share
University of Minnesota (UMN), United States of America (USA)
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