One amine cycle, TS3, MeNH2 replacing O bridge, TS3

DOI: 10.14469/hpc/3182 Metadata

Created: 2017-10-14 07:49

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 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 37MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 5KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/312 Amide

Subject Keywords

KeywordValue
inchi InChI=1S/C8H20B2N2O4.C2H4O2/c1-7(11-5)15-9(3)12(6)10(4,14)16-8(2)13;1-2(3)4/h11,14H,1-6H3;1H3,(H,3,4)
inchi InChI=1S/C10H24B2N2O6/c1-8(13-6)17-11(4)14(7)12(5,18-9(2)15)20-21-19-10(3)16/h13,16H,1-7H3
inchi InChI=1S/C8H20B2N2O4.C2H4O2/c1-7(11-5)15-9(3)12(6)10(4,14)16-8(2)13;1-2(3)4/h11,14H,1-6H3;1H3,(H,3,4)
inchikey DDJNHZCVNMXUOE-UHFFFAOYSA-N
inchikey DJZYRPUKSNIDCX-UHFFFAOYSA-N
inchikey DDJNHZCVNMXUOE-UHFFFAOYSA-N

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