2,2,2-trifluoroacetyl fluoride-Acetone-MP2/aug-cc-pvdz/NMR
DOI: 10.14469/hpc/9491 Metadata
Created: 2021-10-10 13:51
Last modified: 2021-10-27 15:19
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 2-2-2-trifluoroacetyl fluoride-NMR.gjf | 578 | chemical/x-gaussian-input | Gaussian input file |
| 2-2-2-trifluoroacetyl fluoride-NMR.log | 29KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9856 | MP2/aug-cc-pvdz |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C2F4O/c3-1(7)2(4,5)6 |
| inchikey | DCEPGADSNJKOJK-UHFFFAOYSA-N |