12, Product, G = -773.778668 ==> + Cl(-) Def2-TZVPP G = -1235.031499

DOI: 10.14469/hpc/14342 Metadata

Created: 2024-06-17 07:20

Last modified: 2024-06-23 07:32

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-9-2-2-3-3-4.gjf 2KB chemical/x-gaussian-input Gaussian input file
checkpoint-9-2-2-3-3-4.log 4MB chemical/x-gaussian-log Gaussian log file
checkpoint-9.fchk 38MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 67MB 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 -1235.031499
inchi InChI=1S/C20H21.Cl/c1-3-7-15(8-4-1)18-13-14-19(20(18)17-11-12-17)16-9-5-2-6-10-16;/h1-10,17-18,20H,11-14H2;/t18-,20-;/m0./s1
inchikey ICERJYCRZDYJAG-MKSBGGEFSA-N

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