YUHJUG opt with charge = 0.0, NMR
DOI: 10.14469/hpc/8691 Metadata
Created: 2021-08-02 10:39
Last modified: 2021-08-02 11:00
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 | 241KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 20MB | 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 |
|---|---|
| Gibbs Energy | -1112.126841 |
| inchi | InChI=1S/2C6H5BF3/c2*8-7(9,10)6-4-2-1-3-5-6/h2*1-5H |
| inchikey | FNBMIERVNQUOPI-UHFFFAOYSA-N |