Reactant + 2 H2O -854.074198 (0.0) 10.14469/hpc/1612

DOI: 10.14469/hpc/1612 Metadata

Created: 2016-09-14 07:05

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 3KB chemical/x-gaussian-input Gaussian input file
gaussian.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 17MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 5KB chemical/x-cml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/1622 A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for two amine cycle.

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/ch/195433 SPECTRa version

Subject Keywords

KeywordValue
inchi InChI=1S/C4H16B2N2O2.C2H4O2.2H2O/c1-5(9)10-6(2,7-3)8-4;1-2(3)4;;/h7,9H,8H2,1-4H3;1H3,(H,3,4);2*1H2
inchikey PYGRUZHJSWFVNR-UHFFFAOYSA-N

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