trimethyl silyl enol + Me4N(+).F(-) 5-coordinate intermediate F axial TS1 Def2-TZVPPD
DOI: 10.14469/hpc/566 Metadata
Created: 2016-05-25 15:38
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 | 10KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 693KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 20MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 4KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C5H12OSi.C4H12N.F/c1-5-6-7(2,3)4;1-5(2,3)4;/h5H,1H2,2-4H3;1-4H3; |
| inchi | InChI=1S/C5H12OSi.C4H12N.FH/c1-5-6-7(2,3)4;1-5(2,3)4;/h5H,1H2,2-4H3;1-4H3;1H |
| inchikey | IQOHBDMVLSTCMI-UHFFFAOYSA-N |
| inchikey | IKVDOQRUTJNPOB-UHFFFAOYSA-N |