These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Search MEDLINE/PubMed

  • Title: Accurate prediction of nuclear magnetic resonance shielding constants: towards the accuracy of CCSD(T) complete basis set limit.
    Author: Sun M, Zhang IY, Wu A, Xu X.
    Journal: J Chem Phys; 2013 Mar 28; 138(12):124113. PubMed ID: 23556715.
    Abstract:
    In this work, we have calculated the nuclear magnetic resonance (NMR) shielding constants for 42 molecules at the levels of second order Mo̸ller-Plesset perturbation (MP2) and coupled-cluster singles and doubles model augmented by perturbative corrections for triple excitations CCSD(T). Basis set extrapolations to the complete basis set (CBS) limit have been performed. A focal-point analysis method for magnetic parameters was proposed here, which adds the [σ(e)(CCSD(T)) - σ(e)(MP2)] difference to the MP2∕CBS number to approximate the corresponding CCSD(T)∕CBS value. Systematical comparison has demonstrated the usefulness of this FPA-M∕CBS scheme.
    [Abstract] [Full Text] [Related] [New Search]