Pinacol rearrangement, B3LYP+GD3+BJ/Def2-TZVPP, G = -387.949686
DOI: 10.14469/hpc/12670 Metadata
Created: 2023-06-12 11:11
Last modified: 2023-06-13 17:01
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| pinacol-6.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| pinacol-6.log | 154KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 8MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| rawbinaryarray.baf | 15MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/1769 | The Pinacol rearrangement. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -387.949686 |
| inchi | InChI=1S/C6H13O.H2O/c1-5(2)6(3,4)7;/h7H,1-4H3;1H2 |
| inchikey | KOMFWUFHTFQHSZ-UHFFFAOYSA-N |