Bromoketene

name	bromoketene
formula	C2HBrO
CAS number	78957-22-9

Dielectric screening

Eigenvalues of the symmetrized irreducible polarizability for bromoketene, C₂HBrO, computed in WEST by iterative diagonalization.

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Spectral function

The G₀W₀ HOMO spectral function of bromoketene, C₂HBrO, 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	8.98	[1]
WEST	PBE	PW	PSP-FR	FF-CD	Full	8.97	[1]
WEST	PBE0	PW	PSP-SR	FF-CD	Full	9.28	[1]
WEST	PBE0	PW	PSP-FR	FF-CD	Full	9.27	[1]
EXP						9.10	[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.