Products -720.565727 (-24.8) 10.14469/hpc/1310, 10.14469/ch/195336

DOI: 10.14469/hpc/1310 Metadata

Created: 2016-08-15 08:38

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 4MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 15MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 4KB chemical/x-cml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/1621 A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for three amine cycle.

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/ch/195336 SPECTRa version

Subject Keywords

KeywordValue
inchi InChI=1S/C3H7NO.2C2H8BNO/c3*1-3(5)4-2/h1-2H3,(H,4,5);2*4-5H,1-2H3
inchikey DKZLRFKRYITBDY-UHFFFAOYSA-N

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