Article ID Journal Published Year Pages File Type
5391328 Chemical Physics Letters 2008 5 Pages PDF
Abstract
Calculation of water's 1J(OH) using B3LYP/cc-pCVxZ and B3LYP/pcJ-n significantly improved the FC term and its total convergence.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
From correlation-consistent to polarization-consistent basis sets estimation of NMR spin-spin coupling constant in the B3LYP Kohn-Sham basis set limit
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