10.14469/hpc/10527 => acid on its own = ½ dimer G = -420.950855

DOI: 10.14469/hpc/11413 Metadata

Created: 2022-10-12 18:03

Last modified: 2022-10-13 09:12

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
gaussian-3-8-3-2-4.gjf 1KB chemical/x-gaussian-input Gaussian input file
gaussian-3-8-3-2-4.log 602KB 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/10353 Amidation

Subject Keywords

KeywordValue
Gibbs_Energy -841.901709
inchi InChI=1S/2C7H6O2/c2*8-7(9)6-4-2-1-3-5-6/h2*1-5H,(H,8,9)
inchi InChI=1S/C14H12O4/c1-3-7-11(8-4-1)13-15-19-17-14(18-20-16-13)12-9-5-2-6-10-12/h1-10H
inchi InChI=1S/2C7H6O2/c2*8-7(9)6-4-2-1-3-5-6/h2*1-5H,(H,8,9)
inchikey AHHRXYTUSBYPBT-UHFFFAOYSA-N
inchikey WXBLLCUINBKULX-UHFFFAOYSA-N

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