allyldifluoroborane-wb97xd/def2svpp
DOI: 10.14469/hpc/9416 Metadata
Created: 2021-10-08 14:04
Last modified: 2022-04-21 15:58
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| allyldifluoroborane.gjf | 833 | chemical/x-gaussian-input | Gaussian input file |
| allyldifluoroborane.log | 168KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 737KB | 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 | -341.558941 |
| inchi | InChI=1S/C3H5BF2/c1-2-3-4(5)6/h2H,1,3H2 |
| inchikey | DZPYCXVIFCNJRJ-UHFFFAOYSA-N |