Zirconium tetrachloride

zirconium tetrachloride

name zirconium tetrachloride
formula ZrCl4
CAS number 10026-11-6

Dielectric screening

Eigenvalues of the symmetrized irreducible polarizability for zirconium tetrachloride, ZrCl4, computed in WEST by iterative diagonalization.

zirconium tetrachloride

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Spectral function

The G0W0 HOMO spectral function of zirconium tetrachloride, ZrCl4, computed in WEST with full frequency integration.

zirconium tetrachloride

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Vertical ionization potential (G0W0)

software XC basis set core electrons self-energy QP eq. solver VIP [eV] ref.
WEST PBE PW PSP-SR FF-CD Full 11.35 [1]
WEST PBE PW PSP-FR FF-CD Full 11.32 [1]
WEST PBE0 PW PSP-SR FF-CD Full 11.93 [1]
WEST PBE0 PW PSP-FR FF-CD Full 11.91 [1]
EXP 11.94 [2]


  • EXP: Experimental value
  • FF-CD: Full frequency integration with contour deformation
  • Full: Full solution of the quasiparticle (QP) equation
  • PSP-FR: Pseudopotentials with fully relativistic effects
  • PSP-SR: Pseudopotentials with scalar relativistic effects
  • PW: Plane waves
  • XC: Exchange and correlation


  1. Implementation and Validation of Fully-Relativistic GW Calculations: Spin-Orbit Coupling in Molecules, Nanocrystals and Solids, P. Scherpelz, M. Govoni, I. Hamada, and G. Galli, J. Chem. Theory Comput. 12, 3523 (2016).
  2. P.J. Linstrom and W.G. Mallard, Eds., NIST Chemistry WebBook, NIST Standard Reference Database Number 69, National Institute of Standards and Technology, Gaithersburg MD, 20899.