TS 9-12, 2nd part. TS, mirror invert -773.746342 ==> cp rotamer ==> TS G = -773.752169 IRC => 12a G = -773.759426

DOI: 10.14469/hpc/13302 Metadata

Created: 2023-09-25 07:11

Last modified: 2024-06-23 08:05

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-13-9-6.gjf 2KB chemical/x-gaussian-input Gaussian input file
checkpoint-13-9-6.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint-13.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

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/13950 Def2-TZVPP

Subject Keywords

KeywordValue
Gibbs_Energy -773.759426
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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