Geometric Dependence of the B3LYP-Predicted Magnetic Shieldings and Chemical Shifts-Reference-Cited by-同舟云学术

Geometric Dependence of the B3LYP-Predicted Magnetic Shieldings and Chemical Shifts

Published:2007-08-14 Issue:38 Volume:111 Page:9431-9437
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Zhang Ying¹,Wu Anan¹,Xu Xin¹,Yan Yijing¹

Affiliation:

1. State Key Laboratory of Physical Chemistry of Solid Surfaces, Center for Theoretical Chemistry, College for Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China, and Department of Chemistry, Hong Kong University of Science and Technology, Kowloon, Hong Kong

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp0740503

Reference42 articles.

1. What is the best expression of the second‐order sum‐over‐state perturbation energy based on the Hartree‐Fock wavefunction?

2. Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants

3. Calculation of NMR and EPR Parameters

4. Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts

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