Separate reactants -1216.568101 (0.0) 10.14469/hpc/3433 G3BJ
DOI: 10.14469/hpc/3433 Metadata
Created: 2017-12-13 08:07
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 | 46MB | 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
DOI | Description |
---|---|
10.14469/hpc/3436 | A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for one amine cycle + D3BJ Dispersion. |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/3C2H4O2.2CH5BO2.CH5N/c5*1-2(3)4;1-2/h3*1H3,(H,3,4);2*3-4H,1H3;2H2,1H3 |
inchi | InChI=1S/C9H27B2NO10/c1-7(13)14-26-22-11(5)21-24-12(6)23-15-8(2)16-25-17-9(3)18-27-20(29-21)10(4)19-28-22/h13,18H,1-6H3 |
inchi | InChI=1S/3C2H4O2.2CH5BO2.CH5N/c5*1-2(3)4;1-2/h3*1H3,(H,3,4);2*3-4H,1H3;2H2,1H3 |
inchikey | NBGBLHRAEKDTHW-UHFFFAOYSA-N |
inchikey | VBFNWJMWAYUZGJ-UHFFFAOYSA-N |
inchikey | NBGBLHRAEKDTHW-UHFFFAOYSA-N |