Pinacol rearrangement TS, minimum for rotation about HO-CC bond, G = -311.486523
DOI: 10.14469/hpc/12711 Metadata
Created: 2023-06-21 19:49
Last modified: 2023-06-22 07:19
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation. NBO terms: LP ( 2) O 19 donating to BD*( 1) C 2 - C 11 22.06 kcal/mol. BD ( 1) C 2 - C 11 donating to LP*( 1) C 1 105.46 kcal/mol.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-9-2-4.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-9-2-4.log | 1MB | 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 | -311.486523 |
| inchi | InChI=1S/C6H13O/c1-5(2)6(3,4)7/h7H,1-4H3 |
| inchikey | WXXMDUQDTFLYCD-UHFFFAOYSA-N |