p-C6H4F2-heptane-wb97xd/def2svpp
DOI: 10.14469/hpc/9559 Metadata
Created: 2021-10-21 13:51
Last modified: 2021-10-27 15:33
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| p-C6H4F2.gjf | 889 | chemical/x-gaussian-input | Gaussian input file |
| p-C6H4F2.log | 170KB | 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/9862 | WB97xd/def2svpp |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -430.203080 |
| inchi | InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H |
| inchikey | QUGUFLJIAFISSW-UHFFFAOYSA-N |