Pinacol rearrangement, Def2-TZVPP, G = -387.949686 IRC ==> Reactant NBO
DOI: 10.14469/hpc/12686 Metadata
Created: 2023-06-14 08:16
Last modified: 2023-06-14 09:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-9-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-9-2.log | 3MB | 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 | -387.963811 |
| inchi | InChI=1S/C6H13O.H2O/c1-5(2)6(3,4)7;/h7H,1-4H3;1H2 |
| inchi | InChI=1S/C6H15O2/c1-5(2,7)6(3,4)8/h7H,8H2,1-4H3 |
| inchi | InChI=1S/C6H13O.H2O/c1-5(2)6(3,4)7;/h7H,1-4H3;1H2 |
| inchikey | DTUCHOMROVQYKC-UHFFFAOYSA-N |
| inchikey | KOMFWUFHTFQHSZ-UHFFFAOYSA-N |