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
2. Density-Functional and Coupled-Cluster Singles-and-Doubles Calculations of the Nuclear Shielding and Indirect Nuclear Spin−Spin Coupling Constants of o-Benzyne
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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