TS 11 - 9b, Def2-TZVPP + Cl(-) G = -1235.010616

DOI: 10.14469/hpc/12656 Metadata

Created: 2023-06-06 21:38

Last modified: 2024-06-23 07:40

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
73851-2-2-3.gjf 2KB chemical/x-gaussian-input Gaussian input file
73851-2-2-3.log 904KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 37MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry
rawbinaryarray.baf 63MB 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
Gibbs_Energy -1235.010616
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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