Acetyl chloride + methanol + water, IRC

DOI: 10.14469/hpc/13167 Metadata

Created: 2023-08-27 19:31

Last modified: 2023-08-28 20:18

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
acetyl-chlorine-add-elim.gjf 1KB chemical/x-gaussian-input Gaussian input file
acetyl-chlorine-add-elim.log 3MB chemical/x-gaussian-log Gaussian log file
acetyl-chlorine-add-elim.fchk 5MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 2KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 16MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/13171 The "double-headed" Curly arrow in mechanistic representations

Subject Keywords

KeywordValue
inchi InChI=1S/C2H3ClO.CH4O.H2O/c1-2(3)4;1-2;/h1H3;2H,1H3;1H2
inchikey BMMYYZXKCXJINH-UHFFFAOYSA-N

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