C6H5CF3-o-DCB-MP2/aug-cc-pvdz/NMR
DOI: 10.14469/hpc/9221 Metadata
Created: 2021-10-07 17:38
Last modified: 2022-04-26 13:12
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| C6H5CF3-NMR.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| C6H5CF3-NMR.log | 42KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | 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/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H |
| inchikey | GETTZEONDQJALK-UHFFFAOYSA-N |