YUHJUG charge = 0.9
DOI: 10.14469/hpc/8697 Metadata
Created: 2021-08-03 07:39
Last modified: 2021-08-13 17:23
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
YUHJUGi1-2-2.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
YUHJUGi1-2-2.log | 61KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 19MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 4KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/2C6H5BF3/c2*8-7(9,10)6-4-2-1-3-5-6/h2*1-5H |
inchikey | FNBMIERVNQUOPI-UHFFFAOYSA-N |