FH...CC pi CCSD only Cs

DOI: 10.14469/hpc/6591 Metadata

Created: 2020-01-01 14:13

Last modified: 2020-01-01 17:16

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 678 chemical/x-gaussian-input Gaussian input file
gaussian.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 656KB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 629 application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
Gibbs_Energy -176.103057
inchi InChI=1S/C2.FH/c1-2;/h;1H
inchi InChI=1S/C2HF/c3-4-1-2-4
inchi InChI=1S/C2.FH/c1-2;/h;1H
inchikey PPSXHBSHRLPLTB-UHFFFAOYSA-N
inchikey RBUCEUZFGSWWEL-UHFFFAOYSA-N

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