Pinacol rearrangement, Def2-TZVPP, G = -387.949686 Me => H, with OH2 leaving group and OH substitution, IRC
DOI: 10.14469/hpc/12721 Metadata
Created: 2023-06-24 06:47
Last modified: 2023-06-26 17:47
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-ol.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-ol.log | 6MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-9-4.fchk | 4MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 8MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/12683 | Spivey |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C3H7O2.H2O/c1-3(5)2-4;/h3-5H,1-2H2;1H2/t3-;/m1./s1 |
| inchi | InChI=1S/C2H4O.CH3O.H2O/c1-2-3;1-2;/h2-3H,1H2;2H,1H2;1H2 |
| inchi | InChI=1S/C3H7O2.H2O/c1-3(5)2-4;/h3-5H,1-2H2;1H2/t3-;/m1./s1 |
| inchikey | UZUSZBTYWOAANP-AENDTGMFSA-N |
| inchikey | MBEOQSQRNLNMOQ-UHFFFAOYSA-N |
| inchikey | UZUSZBTYWOAANP-AENDTGMFSA-N |