TS 6-9 => 9, G = -773.746366 (R,S) ==> Def2-TZVPP G = -774.584645

DOI: 10.14469/hpc/13949 Metadata

Created: 2024-03-29 06:33

Last modified: 2024-06-23 07:34

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
73670-TS-2-4.gjf 2KB chemical/x-gaussian-input Gaussian input file
73670-TS-2-4.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
Rawbinaryarray.baf 58MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

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

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/12600 Def2-SVP

Subject Keywords

KeywordValue
Gibbs_Energy -774.584645
inchi InChI=1S/C20H21/c1-3-7-17(8-4-1)19-13-14-20(19,15-16-11-12-16)18-9-5-2-6-10-18/h1-10,15-16,19H,11-14H2/t19-,20-/m0/s1
inchikey QUOUPUGHAHUQSY-PMACEKPBSA-N

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