TS 9b-10 -773.725183 IRC Def2-TZVPP, G = -774.563408 + Cl(-) TS G = -1234.985665 IRC

DOI: 10.14469/hpc/12661 Metadata

Created: 2023-06-08 06:39

Last modified: 2024-06-23 07:37

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-7.gjf 2KB chemical/x-gaussian-input Gaussian input file
checkpoint-7.log 17MB chemical/x-gaussian-log Gaussian log file
checkpoint-7.fchk 38MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry
rawbinaryarray.baf 64MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/14360 Cyclopentene synthesis by dimerisation of methylene cyclopropanes: Computational data@ Def2-TZVPP

Subject Keywords

KeywordValue
inchi InChI=1S/C20H21.Cl/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 FPHIIRZWBRRLOX-VSOKSMTPSA-N

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