11b, Def2-SVP, G = -773.753231

DOI: 10.14469/hpc/14495 Metadata

Created: 2024-07-26 11:22

Last modified: 2024-08-01 14:15

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-24-3-5-2-7-6.gjf 2KB chemical/x-gaussian-input Gaussian input file
checkpoint-24-3-5-2-7-6.log 1MB 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

Subject Keywords

KeywordValue
Gibbs_Energy -773.753231
inchi InChI=1S/C20H21/c1-3-9-17(10-4-1)11-7-8-14-20(19-15-16-19)18-12-5-2-6-13-18/h1-6,9-14,19H,7-8,15-16H2/b20-14+
inchikey HYQJYMRUAFRAMC-XSFVSMFZSA-N

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