4-methyl methylenecyclohexane, equatorial, G = -313.267125

DOI: 10.14469/hpc/13624 Metadata

Created: 2024-01-15 12:20

Last modified: 2024-01-18 19:47

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
spirocyclic-azetidines-3.gjf 1KB chemical/x-gaussian-input Gaussian input file
spirocyclic-azetidines-3.log 539KB chemical/x-gaussian-log Gaussian log file
spirocyclic-azetidines.fchk 8MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 16MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/13644 Spirocyclic azetidines, R = Me

Subject Keywords

KeywordValue
Gibbs_Energy -313.267125
inchi InChI=1S/C8H14/c1-7-3-5-8(2)6-4-7/h8H,1,3-6H2,2H3
inchikey DRTOPLRMDZJIGV-UHFFFAOYSA-N

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