TS 11b-13, + Cl(-) in alt position, G = -1234.982426 IRC Forward

DOI: 10.14469/hpc/14394 Metadata

Created: 2024-07-06 10:32

Last modified: 2024-07-11 07:50

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

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/14389 Reverse IRC

Subject Keywords

KeywordValue
inchi InChI=1S/C20H21Cl/c21-20(18-10-5-2-6-11-18)13-7-12-19(17-14-15-17)16-8-3-1-4-9-16/h1-6,8-12,17,20H,7,13-15H2/b19-12+/t20-/m1/s1
inchikey ZOKYHAIXOHFWEV-QDDTUJKSSA-N

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