YIXKOF, 1,2-di-t-butyl ethene
DOI: 10.14469/hpc/14666 Metadata
Created: 2024-10-10 15:33
Last modified: 2024-10-10 16:54
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| YIXKOF.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| YIXKOF.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 37MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 6KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 67MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -739.525958 |
| inchi | InChI=1S/C17H28O/c1-15(2,3)11-10-12(18)14(17(7,8)9)13(11)16(4,5)6/h10H,1-9H3 |
| inchikey | NQQDBWQYTYZMSB-UHFFFAOYSA-N |