Pinacol rearrangement, rotation about HO-CC bond t orthogonal position, TS saddle=2 -311.479261
DOI: 10.14469/hpc/12709 Metadata
Created: 2023-06-21 19:26
Last modified: 2023-06-22 07:23
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation. NBO terms LP ( 1) O 19 donating to BD*( 1) C 1 - C 2 10.32 kcal/mol
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-9-2-5.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-9-2-5.log | 676KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-9.fchk | 6MB | 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 |
|---|---|
| Gibbs_Energy | -311.479261 |
| inchi | InChI=1S/C6H13O/c1-5(7)6(2,3)4/h7H,1-4H3 |
| inchi | InChI=1S/C6H13O/c1-5(2)4-6(5,3)7/h7H,1-4H3/t6-/m0/s1 |
| inchi | InChI=1S/C6H13O/c1-5(7)6(2,3)4/h7H,1-4H3 |
| inchikey | ZTGKFHFDRTYMGY-LURJTMIESA-N |
| inchikey | CPFGJIQCXGKWNB-UHFFFAOYSA-N |