Octafluorocyclobutane-wb97xd/aug-pcSseq1
DOI: 10.14469/hpc/9648 Metadata
Created: 2021-10-21 14:50
Last modified: 2021-11-28 10:24
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Octafluorocyclobutane.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| Octafluorocyclobutane.log | 327KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 6MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9863 | Wb97xd/aug-pcSseq1 |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -950.815113 |
| inchi | InChI=1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10 |
| inchikey | BCCOBQSFUDVTJQ-UHFFFAOYSA-N |