HydroxyPinacol rearrangement, 3Me => 3H, IRC
DOI: 10.14469/hpc/12724 Metadata
Created: 2023-06-24 06:48
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-9-2-4-8-7-2.gjf | 999 | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-9-2-4-8-7-2.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | 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/c1-3(5)2-4/h4-5H,2H2,1H3 |
| inchi | InChI=1S/C3H7O2/c1-3(5)2-4/h3-5H,1-2H2/t3-/m1/s1 |
| inchi | InChI=1S/C3H7O2/c1-3(5)2-4/h4-5H,2H2,1H3 |
| inchikey | YWAUESSUCXSVMO-UHFFFAOYSA-N |
| inchikey | SIIHCIXCQJPDGU-GSVOUGTGSA-N |
| inchikey | YWAUESSUCXSVMO-UHFFFAOYSA-N |