Chloromethylmercury

chloromethylmercury

name chloromethylmercury
formula CH3
CAS number 115-09-3

Dielectric screening

Eigenvalues of the symmetrized irreducible polarizability for chloromethylmercury, CH3, computed in WEST by iterative diagonalization.

chloromethylmercury

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Spectral function

The G0W0 HOMO spectral function of chloromethylmercury, CH3, computed in WEST with full frequency integration.

chloromethylmercury

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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 10.30 [1]
WEST PBE PW PSP-FR FF-CD Full 10.26 [1]
WEST PBE0 PW PSP-SR FF-CD Full 10.76 [1]
WEST PBE0 PW PSP-FR FF-CD Full 10.72 [1]
EXP 10.84 [2]

Legend

  • 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

References

  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.