Fluoridation, reactant using O 6-311_G(d,p), TMS replacing 2,6-DIP -1450.400506
DOI: 10.14469/hpc/4726 Metadata
Created: 2018-09-25 06:48
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 | 426KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 16MB | 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/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1450.400506 |
| inchi | InChI=1S/C15H25FN2OSi2/c1-20(2,3)17-12-13-18(21(4,5)6)15(17,16)19-14-10-8-7-9-11-14/h7-13H,1-6H3 |
| inchikey | DUAYTTXRTCVYFK-UHFFFAOYSA-N |