isopropoxybis(3,4,5-trifluorophenyl)borane
DOI: 10.14469/hpc/942 Metadata
Created: 2016-07-09 06:18
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 | 2KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 831KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 19MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 4KB | chemical/x-cml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
2.mnova | 400KB | chemical/x-mnova | MestreNova dataset |
2.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for 2.mnova |
2.zip | 930KB | application/zip | Bruker dataset |
2.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for 2.zip |
chemdraw.cdxml | 10KB | chemical/x-cdxml | Chemdraw representation |
2.pdf | 106KB | application/pdf | Acrobat spectrum |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/935 | 11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method. |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C15H11BF6O/c1-7(2)23-16(8-3-10(17)14(21)11(18)4-8)9-5-12(19)15(22)13(20)6-9/h3-7H,1-2H3 |
inchikey | JIELEJPPQQPYHP-UHFFFAOYSA-N |