(CF3)2CO-wb97xd/aug-cc-pvdz
DOI: 10.14469/hpc/9586 Metadata
Created: 2021-10-21 14:11
Last modified: 2021-11-10 12:53
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| hexafluoroacetone.gjf | 776 | chemical/x-gaussian-input | Gaussian input file |
| hexafluoroacetone.log | 160KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9861 | WB97xd/aug-cc-pvdz |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -788.461872 |
| inchi | InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9 |
| inchikey | VBZWSGALLODQNC-UHFFFAOYSA-N |