Hexamethylethane radical cation, D3d 1 -ve FC
DOI: 10.14469/hpc/14677 Metadata
Created: 2024-10-15 09:17
Last modified: 2024-10-16 07:49
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| HME.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| HME.log | 794KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 16MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 33MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -315.204831 |
| inchi | InChI=1S/2C4H9/c2*1-4(2)3/h2*1-3H3 |
| inchi | InChI=1S/C8H18/c1-7(2,3)8(4,5)6/h1-6H3 |
| inchi | InChI=1S/2C4H9/c2*1-4(2)3/h2*1-3H3 |
| inchikey | OMMLUKLXGSRPHK-UHFFFAOYSA-N |
| inchikey | CUMNQEYIQVFECE-UHFFFAOYSA-N |