BOB cycle, TS3 for catalyst regeneration O-B, amine on OH, ionic intermediate -1083.028459

DOI: 10.14469/hpc/4461 Metadata

Created: 2018-06-13 07:12

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 919KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 42MB 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/C4H10B2O4.C3H7NO.C2H3O2.CH6N/c1-4(7)9-6(3)10-5(2)8;1-3(5)4-2;1-2(3)4;1-2/h8H,1-3H3;1-2H3,(H,4,5);1H3;1-2H3
inchi InChI=1S/C10H26B2N2O7/c1-8-13(6)22-18-10(3)19-25-21(24-14(7)23-17-8)12(5)20-11(4)16-9(2)15/h14H,1-7H3
inchi InChI=1S/C4H10B2O4.C3H7NO.C2H3O2.CH6N/c1-4(7)9-6(3)10-5(2)8;1-3(5)4-2;1-2(3)4;1-2/h8H,1-3H3;1-2H3,(H,4,5);1H3;1-2H3
inchikey OSLYENVUBWALSB-UHFFFAOYSA-N
inchikey WBRIKWUCUDQZAY-UHFFFAOYSA-N
inchikey OSLYENVUBWALSB-UHFFFAOYSA-N

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