Pentafluoroarsorane

name	pentafluoroarsorane
formula	AsF5
CAS number	7784-36-3

Dielectric screening

Eigenvalues of the symmetrized irreducible polarizability for pentafluoroarsorane, AsF₅, computed in WEST by iterative diagonalization.

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Spectral function

The G₀W₀ HOMO spectral function of pentafluoroarsorane, AsF₅, computed in WEST with full frequency integration.

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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	14.51	[1]
WEST	PBE	PW	PSP-FR	FF-CD	Full	14.49	[1]
WEST	PBE0	PW	PSP-SR	FF-CD	Full	15.28	[1]
WEST	PBE0	PW	PSP-FR	FF-CD	Full	15.26	[1]
EXP						15.53	[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.