Pre-Reactant b3lyp/Def2-tzvpp, adamantyl aldehyde G = -504.078334

DOI: 10.14469/hpc/9934 Metadata

Created: 2021-11-09 12:42

Last modified: 2021-11-10 07:29

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
gaussian-7-3-2-3-2-2-4-2.gjf 1KB chemical/x-gaussian-input Gaussian input file
gaussian-7-3-2-3-2-2-4-2.log 453KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 15MB 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 -504.078334
inchi InChI=1S/C11H16O/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h7-10H,1-6H2/t8-,9+,10-,11-
inchikey DZULQZKFBAHSRX-BIBSGERRSA-N

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