A Density Functional and Thermochemical Study of M−X Bond Lengths and Energies in [MX₆]^2- Complexes: LDA versus Becke88/Perdew86 Gradient-Corrected Functionals

This publication has 28 references indexed in Scilit:

• Computational modelling of transition metal centres
  Published by Springer Nature ,2006
• A Density Functional Study of Active Site Models for Xanthine Oxidase
  Inorganic Chemistry, 1996
• Ionic Isomerism. 3. Estimation of Enthalpies of Formation of the Gaseous Tetrachlorophosphonium Ion, Δ_fH°(PCl₄⁺,g), and of the Gaseous Hexachlorophosphate Ion, Δ_fH°(PCl₆^-,g). Lattice Enthalpy Calculations for Bis(tetrachlorophosphonium) Hexachlorophosphate Halides, [PCl₄]₂[PCl₆]X, Where X = Cl or Br. Bond Enthalpies of Phosphorus(V) Chloro Compounds
  Inorganic Chemistry, 1996
• Density-functional thermochemistry. I. The effect of the exchange-only gradient correction
  The Journal of Chemical Physics, 1992
• Ab initio calculations of transition-metal organometallics: structure and molecular properties
  Chemical Reviews, 1991
• Approximate density functional theory as a practical tool in molecular energetics and dynamics
  Chemical Reviews, 1991
• Thermochemistry of hexafluoro-anions of M IV (M = Si, Ti, Mn, or Re) and lattice energy calculations for their salts
  J. Chem. Soc., Dalton Trans., 1981
• Calculation of the first derivatives of Madelung constants with respect to cell lengths
  Computer Physics Communications, 1978
• Thermochemical bond energies and chlorine-35 nuclear quadrupole resonance spectra of hexachlorogermanate(2-), hexachlorostannate(2-), and hexachloroplumbate(2-) ions
  Inorganic Chemistry, 1974
• Self-Consistent Equations Including Exchange and Correlation Effects
  Physical Review B, 1965