A Critical Validation of Density Functional and Coupled-Cluster Approaches for the Calculation of EPR Hyperfine Coupling Constants in Transition Metal Complexes

This publication has 69 references indexed in Scilit:

• Density Functional Calculations ofgValues and Molybdenum Hyperfine Coupling Constants for a Series of Molybdenum(V) Oxyhalide Anions
  Inorganic Chemistry, 1997
• Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions
  Theoretical Chemistry Accounts, 1995
• The performance of density-functional/Hartree–Fock hybrid methods: Cationic transition-metal methyl complexes MCH+3 (M=Sc–Cu,La,Hf–Au)
  The Journal of Chemical Physics, 1995
• Theoretical study of the first transition row oxides and sulfides
  Theoretical Chemistry Accounts, 1995
• Successive Binding Energies of Fe(CO)5+
  The Journal of Physical Chemistry, 1994
• Hyperfine interactions in the ground states of titanium monoxide and mononitride
  The Journal of Chemical Physics, 1993
• The spin polarization model for hyperfine coupling constants
  Theoretical Chemistry Accounts, 1992
• Calculation of spin densities in diatomic first-row hydrides
  The Journal of Chemical Physics, 1989
• Theoretical studies of the first- and second-row transition-metal methyls and their positive ions
  The Journal of Chemical Physics, 1989
• Titanium difluoride and titanium trifluoride molecules: electron spin resonance spectra in rare-gas matrices at 4 K
  Journal of the American Chemical Society, 1977