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Calculation of Heats of Formation for Zn Complexes: Comparison of Density Functional Theory, Second Order Perturbation Theory, Coupled-Cluster and Complete Active Space Methods

Electronic Structure - Modeling Properties

Publication Details

  • Authors: M. N. Weaver , K. M. Merz , D. Ma , H. J. Kim, and L. Gagliardi
  • Publication Number: 173
  • Year: 2013
  • Journal: J. Chem. Theory Comput.

Full Citation

M. N. Weaver , K. M. Merz , D. Ma , H. J. Kim, and L. Gagliardi, Calculation of Heats of Formation for Zn Complexes: Comparison of Density Functional Theory, Second Order Perturbation Theory, Coupled-Cluster and Complete Active Space Methods, J. Chem. Theory Comput., 2013, 9, 5277–5285. DOI: 10.1021/ct400856g