perfluoroprop-1-ene-Diethylether-B3LYP/aug-cc-pvdz
DOI: 10.14469/hpc/9637 Metadata
Created: 2021-10-21 14:47
Last modified: 2021-11-10 13:21
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
perfluoroprop-1-ene.gjf | 795 | chemical/x-gaussian-input | Gaussian input file |
perfluoroprop-1-ene.log | 201KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/9857 | B3LYP/aug-cc-pvdz |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -713.419253 |
inchi | InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9 |
inchikey | HCDGVLDPFQMKDK-UHFFFAOYSA-N |