TS 9-12, cp rotamer ==> G= -773.744633 ==> rotamer2 G = -773.748375, π-complex

DOI: 10.14469/hpc/13296 Metadata

Created: 2023-09-24 17:56

Last modified: 2024-06-23 08:45

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-4-2-2-7-8-4-8-10-7-8-9.gjf 2KB chemical/x-gaussian-input Gaussian input file
checkpoint-4-2-2-7-8-4-8-10-7-8-9.log 580KB 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 -773.748375
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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