BNB cycle, TI1,Fig 13 with MeNH2 for atom balance, isomer 3 -1102.385276

DOI: 10.14469/hpc/4559 Metadata

Created: 2018-07-01 08:30

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 49MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 6KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/4462 Computational catalysis: mechanistic reality checks.

Subject Keywords

KeywordValue
inchi InChI=1S/C8H20B2N2O4.C2H4O2.CH5N/c1-7(13)14-10(4)12(6)9(3)15-8(2,11-5)16-10;1-2(3)4;1-2/h11H2,1-6H3;1H3,(H,3,4);2H2,1H3/t8-;;/m1../s1
inchi InChI=1S/C11H29B2N3O6/c1-9(17)18-13(5)16(8)12(4)20-11(3)15(7)24-19-10(2)21(23-14-6)25-22(11)13/h14-15H,1-8H3/t11-/m1/s1
inchi InChI=1S/C8H20B2N2O4.C2H4O2.CH5N/c1-7(13)14-10(4)12(6)9(3)15-8(2,11-5)16-10;1-2(3)4;1-2/h11H2,1-6H3;1H3,(H,3,4);2H2,1H3/t8-;;/m1../s1
inchikey DQEUICRIZMYCIG-YCBDHFTFSA-N
inchikey XTGFNWBSMQJYNH-LLVKDONJSA-N
inchikey DQEUICRIZMYCIG-YCBDHFTFSA-N

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