HydroxyPinacol rearrangement, IRC
DOI: 10.14469/hpc/12716 Metadata
Created: 2023-06-23 05:58
Last modified: 2023-06-23 06:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-9-2-4-8-6.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-9-2-4-8-6.log | 1MB | 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/12683 | Spivey |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C6H13O2/c1-5(8)6(2,3)4-7/h7-8H,4H2,1-3H3 |
| inchi | InChI=1S/C6H13O2/c1-5(2)6(3,8)4-7/h7-8H,4H2,1-3H3/t6-/m0/s1 |
| inchi | InChI=1S/C6H13O2/c1-5(8)6(2,3)4-7/h7-8H,4H2,1-3H3 |
| inchikey | VNYINVVZQQKXOS-UHFFFAOYSA-N |
| inchikey | INCYAUOVMNAJQO-LURJTMIESA-N |
| inchikey | VNYINVVZQQKXOS-UHFFFAOYSA-N |