Difluoro-oxetane to lactone conversion, GS NMR, G
DOI: 10.14469/hpc/10815 Metadata
Created: 2022-08-06 16:23
Last modified: 2022-08-06 17:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
checkpoint-26.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
checkpoint-26.log | 765KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint-26.fchk | 10MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -619.495248 |
inchi | InChI=1S/C5H6F2O3/c6-4-2(1-3(8)9)5(7)10-4/h2,4-5H,1H2,(H,8,9)/t4-,5-/m0/s1 |
inchikey | MADDGIXPKWLWAG-WHFBIAKZSA-N |