1,2-difluoroethyne-wb97xd/NMR
DOI: 10.14469/hpc/8976 Metadata
Created: 2021-09-09 10:12
Last modified: 2021-10-27 15:36
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| NMR.gjf | 401 | chemical/x-gaussian-input | Gaussian input file |
| NMR.log | 26KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 709KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 642 | 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/C2F2/c3-1-2-4 |
| inchikey | BWTZYYGAOGUPFQ-UHFFFAOYSA-N |