BOB cycle, TS2 (TS4, Fig 9) with MeNH2 for atom balance cartesian , no B-O cleavage => 1082.978943

DOI: 10.14469/hpc/4503 Metadata

Created: 2018-06-20 05:56

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 4MB 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/C7H17B2NO5.C2H4O2.CH5N/c1-6(10-5)12-9(4)14-7(2)13-8(3,11)15-9;1-2(3)4;1-2/h10-11H,1-5H3;1H3,(H,3,4);2H2,1H3
inchi InChI=1S/C10H26B2N2O7/c1-8-14(7,22-13-6)23-18-10(3)19-24-21-11(4)20-12(5,16-8)17-9(2)15/h13H2,1-7H3
inchi InChI=1S/C7H17B2NO5.C2H4O2.CH5N/c1-6(10-5)12-9(4)14-7(2)13-8(3,11)15-9;1-2(3)4;1-2/h10-11H,1-5H3;1H3,(H,3,4);2H2,1H3
inchikey SECQDCHWSCHJFR-UHFFFAOYSA-N
inchikey VXBUNBAYAUCILM-UHFFFAOYSA-N
inchikey SECQDCHWSCHJFR-UHFFFAOYSA-N

Edit