MeB(NR2)(NNH2) + CO2 N-adduct TS TZVPP

DOI: 10.14469/hpc/475 Metadata

Created: 2016-05-07 22:02

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 570KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 7MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 3KB chemical/x-cml 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/C5H14BN3O2/c1-6(8(2)3)9(4,7)5(10)11/h7H2,1-4H3
inchi InChI=1S/C5H15BN3O2/c1-6(8(2)3)9(4,7)5(10)11/h7H2,1-4H3,(H,10,11)
inchikey LKERBFFKEVQRJW-UHFFFAOYSA-N
inchikey IDHGOLLWMSJPBH-UHFFFAOYSA-N

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