Reactant 2nd cycle + H2O -1102.384363 (-7.2) 10.14469/hpc/3196
DOI: 10.14469/hpc/3196 Metadata
Created: 2017-10-20 16:52
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 | 7MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 49MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 6KB | application/xml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/3188 | A mechanistic insight into the boron-catalysed direct amidation reaction. 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/C7H15B2NO4.C3H7NO.CH5N.H2O/c1-6-11-8(3)10(5)9(4,12-6)14-7(2)13-8;1-3(5)4-2;1-2;/h1-5H3;1-2H3,(H,4,5);2H2,1H3;1H2 |
inchi | InChI=1S/C11H29B2N3O6/c1-9-14(6)23-15(7)24-26(22-25-21-9)8-16-12(4)17-10(2)18-13(16,5)20-11(3)19-12/h15,22H,8H2,1-7H3 |
inchi | InChI=1S/C7H15B2NO4.C3H7NO.CH5N.H2O/c1-6-11-8(3)10(5)9(4,12-6)14-7(2)13-8;1-3(5)4-2;1-2;/h1-5H3;1-2H3,(H,4,5);2H2,1H3;1H2 |
inchikey | RCJLIUIJBHWILT-UHFFFAOYSA-N |
inchikey | ZMBFLRDWIPCJGS-UHFFFAOYSA-N |
inchikey | RCJLIUIJBHWILT-UHFFFAOYSA-N |