hydroxybis(3,4,5-trifluorophenyl)borane, aug-pcSseg-1 42.8
DOI: 10.14469/hpc/3778 Metadata
Created: 2018-03-06 11:39
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 | 508KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 21MB | 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/C12H5BF6O/c14-7-1-5(2-8(15)11(7)18)13(20)6-3-9(16)12(19)10(17)4-6/h1-4,20H |
inchikey | RTAHEAZFGGWUNI-UHFFFAOYSA-N |