H3BNEt3 in chloroform aug-pcSseg-1 -19.0
DOI: 10.14469/hpc/3775 Metadata
Created: 2018-03-06 09:14
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 | 5KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 495KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 9MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 3KB | application/xml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/3768 | 11B NMR chemical shifts computed at the wB97XD/aug-pcSseg-1/SCRF=solvent method. |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C6H18BN/c1-4-8(7,5-2)6-3/h4-6H2,1-3,7H3 |
inchikey | ONRDAGWFOUZNLV-UHFFFAOYSA-N |