Basis Set Convergence of Nuclear Magnetic Shielding Constants Calculated by Density Functional Methods
Author:
Affiliation:
1. Department of Chemistry, University of Aarhus, Langelandsgade 140, DK-8000 Aarhus, Denmark
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct800013z
Reference74 articles.
1. The performance of hybrid density functional theory for the calculation of indirect nuclear spin–spin coupling constants in substituted hydrocarbons
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3. Coupled‐cluster calculations of nuclear magnetic resonance chemical shifts
4. Perturbative treatment of triple excitations in coupled‐cluster calculations of nuclear magnetic shielding constants
5. CCSD(T) calculation of NMR chemical shifts: consistency of calculated and measured 13C chemical shifts in the 1-cyclopropylcyclopropylidenemethyl cation
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