Quantitative prediction of gas-phase (15)N and (31)P nuclear magnetic shielding constants.

@article{Prochnow2010QuantitativePO,
  title={Quantitative prediction of gas-phase (15)N and (31)P nuclear magnetic shielding constants.},
  author={Eric Prochnow and Alexander A. Auer},
  journal={The Journal of chemical physics},
  year={2010},
  volume={132 6},
  pages={
          064109
        }
}
High-level ab initio benchmark calculations of the (15)N and (31)P NMR chemical shielding constants for a representative set of molecules are presented. The computations have been carried out at the Hartree-Fock self-consistent field (HF-SCF), density functional theory (DFT) (B-P86 and B3-LYP), second-order Moller-Plesset perturbation theory (MP2), coupled cluster singles and doubles (CCSD), and CCSD augmented by a perturbative treatment of triple excitations [CCSD(T)] level of theory using… CONTINUE READING
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