From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations

Optimized basis sets for the calculation of indirect nuclear spin-spin coupling constants involving the atoms B, Al, Si, P, and Cl

(2010) Patricio F. Provasi et al.   JOURNAL OF CHEMICAL PHYSICS

Convergence of Nuclear Magnetic Shieldings in the Kohn−Sham Limit for Several Small Molecules

(2010) Teobald Kupka et al.   Journal of Chemical Theory and Computation

Conformational Analysis of 2-Formylselenophene by Means of13C–1H,13C–13C, and77Se–1H Spin–Spin Coupling Constants

(2009) Yury Yu. Rusakov et al.   AUSTRALIAN JOURNAL OF CHEMISTRY

Refined Theoretical Estimates of the Atomization Energies and Molecular Structures of Selected Small Oxygen Fluorides

(2009) David Feller et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Complete basis set prediction of methanol isotropic nuclear magnetic shieldings and indirect nuclear spin-spin coupling constants (SSCC) using polarization-consistent and XZP basis sets and B3LYP and BHandH density functionals

(2009) Teobald Kupka   MAGNETIC RESONANCE IN CHEMISTRY

H2O, H2, HF, F2and F2O nuclear magnetic shielding constants and indirect nuclear spin-spin coupling constants (SSCCs) in the BHandH/pcJ-nand BHandH/XZP Kohn-Sham limits

(2009) Teobald Kupka   MAGNETIC RESONANCE IN CHEMISTRY

From correlation-consistent to polarization-consistent basis sets estimation of NMR spin–spin coupling constant in the B3LYP Kohn–Sham basis set limit

(2008) Teobald Kupka   CHEMICAL PHYSICS LETTERS

Optimization of augmentation functions for correlated calculations of spin-spin coupling constants and related properties

(2008) Udo Benedikt et al.   JOURNAL OF CHEMICAL PHYSICS

Influence of Density Functionals and Basis Sets on One-Bond Carbon−Carbon NMR Spin−Spin Coupling Constants

(2008) R. Suardíaz et al.   Journal of Chemical Theory and Computation

Basis-set convergence of nuclear magnetic shielding constants in molecular HF and MP2 calculations

(2008) P J P de Oliveira et al.   JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

Complete basis set B3LYP NMR calculations of CDCl3solvent's water fine spectral details

(2008) Teobald Kupka   MAGNETIC RESONANCE IN CHEMISTRY

Prediction of water's isotropic nuclear shieldings and indirect nuclear spin-spin coupling constants (SSCCs) using correlation-consistent and polarization-consistent basis sets in the Kohn-Sham basis set limit

(2008) Teobald Kupka   MAGNETIC RESONANCE IN CHEMISTRY

The quantum-chemical calculation of NMR indirect spin–spin coupling constants

(2008) Trygve Helgaker et al.   PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY