Article ID Journal Published Year Pages File Type
5394555 Computational and Theoretical Chemistry 2012 8 Pages PDF
Abstract
► ReOX3 and ReOX4-X-=NH2-;OH-;PH2-;SH-;Cl-;SeH- model systems investigated. ► PBE0 outperforms B3LYP in reproducing the MP2/ACPTZ results for the model complexes. ► PBE0/LTZ631** is reliable for computing the geometry of monooxorhenium(V) complexes. ► Selenium-containing complexes require a single-point energy calculation. ► Results compared with literature crystal structures.
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Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Method and basis set analysis of oxorhenium(V) complexes for theoretical calculations
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