11: G = -773.756765 ==> Def2-TZVPP G =-774.594226

DOI: 10.14469/hpc/14336 Metadata

Created: 2024-06-14 06:42

Last modified: 2024-06-28 17:31

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-4-2-2.gjf 2KB chemical/x-gaussian-input Gaussian input file
checkpoint-4-2-2.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 34MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/14360 Cyclopentene synthesis by dimerisation of methylene cyclopropanes: Computational data@ Def2-TZVPP

Subject Keywords

KeywordValue
Gibbs_Energy -774.594226
inchi InChI=1S/C20H21/c1-3-7-15(8-4-1)18-13-14-19(18)20(17-11-12-17)16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t18-,19-/m0/s1
inchikey CJOZESMMCBVBHW-OALUTQOASA-N

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