TS2 C-O cleavage, -1390.017226 (+22.9) 10.14469/hpc/3558 Ph
DOI: 10.14469/hpc/3558 Metadata
Created: 2018-01-03 06:37
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 72MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 7KB | application/xml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/3503 | A mechanistic insight into the boron-catalysed direct amidation reaction. Phenyl substituents. Computational data for one amine cycle with additional amine forming B-N-B bridge to replace B-O-B bridge. |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C18H24B2N2O4.C2H4O2/c1-15(21-3)25-19(17-11-7-5-8-12-17)22(4)20(24,26-16(2)23)18-13-9-6-10-14-18;1-2(3)4/h5-14,21,24H,1-4H3;1H3,(H,3,4) |
inchikey | OMTHYZNVIDSPAX-UHFFFAOYSA-N |