TS 6-9 => 9, G = -773.746366 (R,S) => RP to 12 ==> TS, G = -773.752169

DOI: 10.14469/hpc/13297 Metadata

Created: 2023-09-24 21:18

Last modified: 2024-06-23 08:30

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
73670-TS-2-4-6.gjf 2KB chemical/x-gaussian-input Gaussian input file
73670-TS-2-4-6.log 719KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 6MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 16MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/14359 Cyclopentene synthesis by dimerisation of methylene cyclopropanes: Computational data@ Def2-SVP

Subject Keywords

KeywordValue
Gibbs_Energy -773.752169
inchi InChI=1S/C20H21/c1-3-8-17(9-4-1)10-7-13-20(16-18-14-15-18)19-11-5-2-6-12-19/h1-6,8-12,16,18H,7,13-15H2/b20-16+
inchikey ATCOQJRCJDGTMA-CAPFRKAQSA-N

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