TS3 C-O cleavage -987.113941(+23.4) 10.14469/hpc/1916 IRC 10.14469/hpc/1948 and 10.14469/hpc/3291, from TS to TI.

DOI: 10.14469/hpc/3291 Metadata

Created: 2017-11-22 09:36

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 9MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 0 chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 0 application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/312 Amide

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/1948 Other half of IRC

Subject Keywords

KeywordValue
inchi InChI=1S/C7H17B2NO5.C2H4O2/c1-6(10-5)13-8(3)15-9(4,12)14-7(2)11;1-2(3)4/h10,12H,1-5H3;1H3,(H,3,4)
inchikey OZCKTIDEZBPBGM-UHFFFAOYSA-N

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