(benzylamino)bis(3,4,5-trifluorophenyl)-λ4-boraneyl benzoate,wB97XD/ aug-pcSseg-1 -3.4, chloroform
DOI: 10.14469/hpc/3849 Metadata
Created: 2018-03-07 17:08
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 | 8KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 79MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 6KB | 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/C26H18BF6NO2/c28-20-11-18(12-21(29)24(20)32)27(34-15-16-7-3-1-4-8-16,19-13-22(30)25(33)23(31)14-19)36-26(35)17-9-5-2-6-10-17/h1-14H,15,34H2 |
inchikey | RBJDBTFMGRUYMU-UHFFFAOYSA-N |