Neutral acid fragment, CCSD/Def2-SVPP, G = -189.094367

DOI: 10.14469/hpc/10695 Metadata

Created: 2022-07-24 12:04

Last modified: 2022-07-25 17:55

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
neutral-acid-ccsd.gjf 489 chemical/x-gaussian-input Gaussian input file
neutral-acid-ccsd.log 707KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 204KB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 793 chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/10513 Project Amide.

Subject Keywords

KeywordValue
Gibbs_Energy -189.094367
inchi InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)
inchikey BDAGIHXWWSANSR-UHFFFAOYSA-N

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