BOB cycle, TS3 for catalyst regeneration O-B, amine on OH => Ionic Intermediate -1083.041324

DOI: 10.14469/hpc/4452 Metadata

Created: 2018-06-09 07:35

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 878KB 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/C6H13B2O6.C3H7NO.CH6N/c1-5(9)12-8(4,13-6(2)10)14-7(3)11;1-3(5)4-2;1-2/h11H,1-4H3;1-2H3,(H,4,5);1-2H3
inchi InChI=1S/C10H26B2N2O7/c1-8-13(6)22-18-9(2)15-12(5)16-10(3)19-24-14(7,23-17-8)25-21-11(4)20-12/h21H,1-7H3
inchi InChI=1S/C6H13B2O6.C3H7NO.CH6N/c1-5(9)12-8(4,13-6(2)10)14-7(3)11;1-3(5)4-2;1-2/h11H,1-4H3;1-2H3,(H,4,5);1-2H3
inchikey WGTYPPJLLPCJGX-UHFFFAOYSA-N
inchikey CIDASMFNWZAKDR-UHFFFAOYSA-N
inchikey WGTYPPJLLPCJGX-UHFFFAOYSA-N

Edit