allyldifluoroborane-B3LYP/aug-cc-pvdz
DOI: 10.14469/hpc/9619 Metadata
Created: 2021-10-21 14:14
Last modified: 2022-04-26 13:11
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
allyldifluoroborane.gjf | 836 | chemical/x-gaussian-input | Gaussian input file |
allyldifluoroborane.log | 156KB | 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 | -341.968222 |
inchi | InChI=1S/C3H5BF2/c1-2-3-4(5)6/h2H,1,3H2 |
inchikey | DZPYCXVIFCNJRJ-UHFFFAOYSA-N |