PENHOG

DOI: 10.14469/hpc/14317 Metadata

Created: 2024-06-07 14:07

Last modified: 2024-06-08 06:12

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
PENHOG.gjf 1KB chemical/x-gaussian-input Gaussian input file
PENHOG.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 21MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/344 braddock

Subject Keywords

KeywordValue
Gibbs_Energy -3459.604920
inchi InChI=1S/C10H14NOSi.Br.H2O/c1-13(2)8-11-10(12-13)9-6-4-3-5-7-9;;/h3-7,11H,8H2,1-2H3;;1H2
inchi InChI=1S/C10H16BrNO2Si/c1-15(2,14-16-11)8-12-10(13-15)9-6-4-3-5-7-9/h3-7,12,14H,8H2,1-2H3
inchi InChI=1S/C10H14NOSi.Br.H2O/c1-13(2)8-11-10(12-13)9-6-4-3-5-7-9;;/h3-7,11H,8H2,1-2H3;;1H2
inchikey UDHBLOUVJMVAFV-UHFFFAOYSA-N
inchikey NLLVVZZTQKNILJ-UHFFFAOYSA-N

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