Molybdenum hexacarbonyl

molybdenum hexacarbonyl

name molybdenum hexacarbonyl
formula Mo(CO)6
CAS number 13939-06-5

Dielectric screening

Eigenvalues of the symmetrized irreducible polarizability for molybdenum hexacarbonyl, Mo(CO)6, computed in WEST by iterative diagonalization.

molybdenum hexacarbonyl

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Spectral function

The G0W0 HOMO spectral function of molybdenum hexacarbonyl, Mo(CO)6, computed in WEST with full frequency integration.

molybdenum hexacarbonyl

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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 8.55 [1]
WEST PBE PW PSP-FR FF-CD Full 8.50 [1]
WEST PBE0 PW PSP-SR FF-CD Full 8.78 [1]
EXP 8.50 [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.