12b+ Cl(-) G = -1235.019515

DOI: 10.14469/hpc/14343 Metadata

Created: 2024-06-18 06:48

Last modified: 2024-06-23 07:41

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-13-9-6-2-2-2.gjf 2KB chemical/x-gaussian-input Gaussian input file
checkpoint-13-9-6-2-2-2.log 380KB chemical/x-gaussian-log Gaussian log file
checkpoint-13.fchk 37MB 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 -1235.019515
inchi InChI=1S/C20H21.Cl/c1-3-8-17(9-4-1)10-7-13-20(16-18-14-15-18)19-11-5-2-6-12-19;/h1-6,8-12,16,18H,7,13-15H2;/b20-16+;
inchikey JXSDMXOORUOHTK-QTNJPTFUSA-N

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