Product -987.175388 (+0.3) 10.14469/hpc/3427 G3BJ
DOI: 10.14469/hpc/3427 Metadata
Created: 2017-12-11 15:51
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 | 900KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 32MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 4KB | 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/C7H17B2NO5.C2H4O2/c1-6(10-5)12-9(4)14-7(2)13-8(3,11)15-9;1-2(3)4/h10-11H,1-5H3;1H3,(H,3,4) |
inchi | InChI=1S/C9H21B2NO7/c1-7(12-6)15-11(5,16-8(2)13)18-10(4)19-20-17-9(3)14/h12,19H,1-6H3 |
inchi | InChI=1S/C7H17B2NO5.C2H4O2/c1-6(10-5)12-9(4)14-7(2)13-8(3,11)15-9;1-2(3)4/h10-11H,1-5H3;1H3,(H,3,4) |
inchikey | VRULFNTYMSAXBP-UHFFFAOYSA-N |
inchikey | RSKJIWGPONMXLM-UHFFFAOYSA-N |
inchikey | VRULFNTYMSAXBP-UHFFFAOYSA-N |