phenylmethanaminium tetrakis(2,2,2-trifluoroethoxy)borate
DOI: 10.14469/hpc/1707 Metadata
Created: 2016-09-28 10:36
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 | 56KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 41MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 0 | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| chemdraw.cdxml | 16KB | chemical/x-cdxml | Chemdraw representation |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3710 | 11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method. Not included |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C8H8BF12O4/c10-5(11,12)1-22-9(23-2-6(13,14)15,24-3-7(16,17)18)25-4-8(19,20)21/h1-4H2/q-1 |
| inchi | InChI=1S/C8H8BF12O4.C7H10N/c10-5(11,12)1-22-9(23-2-6(13,14)15,24-3-7(16,17)18)25-4-8(19,20)21;8-6-7-4-2-1-3-5-7/h1-4H2;1-5H,6H2,8H3 |
| inchikey | HLEBHGQYQVFFIT-UHFFFAOYSA-N |
| inchikey | Usage: babel [-i<input-type>] <name> [-o<output-type>] <name> |
| inchikey | DGLATSJLCOJMEA-UHFFFAOYSA-N |
| inchikey | Usage: babel [-i<input-type>] <name> [-o<output-type>] <name> |