Article ID Journal Published Year Pages File Type
5384974 Chemical Physics Letters 2010 7 Pages PDF
Abstract
Improved virtual orbital-complete active space configuration interaction analytical gradient theory has been used to investigate geometrical parameters, vibrational frequencies, and excitation energies of m-benzyne and phenol.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Studies on m-benzyne and phenol via improved virtual orbital-complete active space configuration interaction (IVO-CASCI) analytical gradient method
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