TS6b, conrotation, cis, Def2-TZVPP, G = -5456.522164 IRC (C-Br step -5456.524428)
DOI: 10.14469/hpc/14928 Metadata
Created: 2025-02-04 15:05
Last modified: 2025-02-04 16:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 6b-2-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| 6b-2-2.log | 102KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 7MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 16MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| isReferencedBy | 10.1038/s41598-024-80359-5 | Article |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -5456.524428 |
| inchi | InChI=1S/C6H7BrO.Br/c1-2-6(8)4-3-5-7;/h2-5H,1H3; |
| inchikey | XJGIXKRSIPQUBR-UHFFFAOYSA-N |