QACSUI02,, without H-bonds, r = 1.3816
DOI: 10.14469/hpc/12566 Metadata
Created: 2023-05-20 09:56
Last modified: 2023-05-21 15:28
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
QACSUI02.gjf | 803 | chemical/x-gaussian-input | Gaussian input file |
QACSUI02.log | 197KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 4MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 1KB | chemical/x-cml | Optimised geometry |
rawbinaryarray.baf | 8MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -506.135015 |
inchi | InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9) |
inchikey | ZFSLODLOARCGLH-UHFFFAOYSA-N |