TS 11-13, G = -773.725632, IRC, Cp rotamer, G = -773.726573

DOI: 10.14469/hpc/13309 Metadata

Created: 2023-09-25 14:32

Last modified: 2024-06-23 08:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
73729-3-4-2-4-3.gjf 2KB chemical/x-gaussian-input Gaussian input file
73729-3-4-2-4-3.log 780KB 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

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/13315 Def2-TZVPP

Subject Keywords

KeywordValue
Gibbs_Energy -773.726573
inchi InChI=1S/C20H21/c1-3-8-16(9-4-1)19-12-7-15-20(19,18-13-14-18)17-10-5-2-6-11-17/h1-6,8-11,15,18-19H,7,12-14H2/t19-,20-/m0/s1
inchikey RRSZUOPFIXIKFR-PMACEKPBSA-N

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