Article ID Journal Published Year Pages File Type
5394946 Computational and Theoretical Chemistry 2012 9 Pages PDF
Abstract
► Isomerization energies calculated for various tetrahedranes to 1,3-cyclobutadienes. ► Range of model chemistries and basis sets employed. ► Significant variability dependent on model chemistry. ► Basis set effects substantially smaller than choice of model chemistry.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Isomerization energies of tetrahedranes to 1,3-cyclobutadienes: A challenge for theoretical methods
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