B-N-B bridge, Reactant 1st cycle -1006.518289 (+4.7) 10.14469/hpc/3181 PT => zwitterion -1006.516453

DOI: 10.14469/hpc/4458 Metadata

Created: 2018-06-13 05:55

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 38MB 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/4462 Computational catalysis: mechanistic reality checks.

Subject Keywords

KeywordValue
inchi InChI=1S/C7H15B2NO4.C2H3O2.CH6N/c1-6-11-8(3)10(5)9(4,12-6)14-7(2)13-8;1-2(3)4;1-2/h1-5H3;1H3;1-2H3
inchi InChI=1S/C10H24B2N2O6/c1-8(15)20-22-13(6)21-14(7)11(4)16-9(2)17-12(14,5)19-10(3)18-11/h13H,1-7H3
inchi InChI=1S/C7H15B2NO4.C2H3O2.CH6N/c1-6-11-8(3)10(5)9(4,12-6)14-7(2)13-8;1-2(3)4;1-2/h1-5H3;1H3;1-2H3
inchikey LGCULEZGHPKCDH-UHFFFAOYSA-N
inchikey NRRVWLPOPAABKO-UHFFFAOYSA-N
inchikey LGCULEZGHPKCDH-UHFFFAOYSA-N

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