Reactants (0.0) -1045.770508 10.14469/hpc/1765
DOI: 10.14469/hpc/1765 Metadata
Created: 2016-10-12 08:59
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 | 503KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 29MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 0 | chemical/x-cml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/1758 | A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for four amine cycle. |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C6H23B2N4.C2H3O2.4H2O/c1-7(9-3)12(6)8(2,10-4)11-5;1-2(3)4;;;;/h9-10,12H,11H2,1-6H3;1H3;4*1H2 |
inchi | InChI=1S/C3H12BN2.C3H11BN2.C2H3O2.4H2O/c2*1-4(5-2)6-3;1-2(3)4;;;;/h5H,6H2,1-3H3;5-6H,1-3H3;1H3;4*1H2 |
inchikey | Try -H option for more information. |
inchikey | SYYVFADZLYQREH-UHFFFAOYSA-N |
inchikey | XJBVCSUVCXCFLK-UHFFFAOYSA-N |
inchikey | Try -H option for more information. |