Zirconium tetraiodide

zirconium tetraiodide

name zirconium tetraiodide
formula ZrI4
CAS number 13986-26-0

Dielectric screening

Eigenvalues of the symmetrized irreducible polarizability for zirconium tetraiodide, ZrI4, computed in WEST by iterative diagonalization.

zirconium tetraiodide

Download data [.json] [.csv]

Spectral function

The G0W0 HOMO spectral function of zirconium tetraiodide, ZrI4, computed in WEST with full frequency integration.

zirconium tetraiodide

Download data [.json] [.csv]

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 9.17 [1]
WEST PBE PW PSP-FR FF-CD Full 8.93 [1]
WEST PBE0 PW PSP-SR FF-CD Full 9.62 [1]
WEST PBE0 PW PSP-FR FF-CD Full 9.36 [1]
EXP 9.55 [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.