CsF8(-) and CsF8(+)

DOI: 10.14469/hpc/10383 Metadata

Created: 2022-04-20 08:47

Last modified: 2022-04-20 09:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 calculations using wB97XF/Def2-TZVPPD/SCRF=water

Files

FilenameSizeTypeDescription
CsF8.fchk 5MB chemical/x-gaussian-checkpoint Formatted checkpoint file, anion
CsF8+.fchk 5MB chemical/x-gaussian-checkpoint Formatted checkpoint file, cation
CsF8+.log 205KB chemical/x-gaussian-log Gaussian log file cation
CsF8-.log 68KB chemical/x-gaussian-log Gaussian log file anion

Member of collection / collaboration

DOIDescription
10.14469/hpc/177 Computation data for Henry Rzepa's blog

Subject Keywords

KeywordValue
inchi InChI=1S/Cs.8FH/h;8*1H/q+8;;;;;;;;/p-8
inchi InChI=1S/Cs.FH.7F/h;1H;;;;;;;/q+1;;;;;;;;/p-1
inchikey BYVLSDCBFMZRAW-UHFFFAOYSA-M
inchikey FREZUXCWMJCUSA-UHFFFAOYSA-F
inchikey BYVLSDCBFMZRAW-UHFFFAOYSA-M
inchikey FREZUXCWMJCUSA-UHFFFAOYSA-F

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