DIMYIJ
DOI: 10.14469/hpc/8809 Metadata
Created: 2021-09-05 20:45
Last modified: 2021-09-13 14:44
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
DIMYIJ-2.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
DIMYIJ-2.log | 5MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 15MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 7KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -3773.736883 |
inchi | InChI=1S/C19H24ClN5.2ClH.Co/c1-14-9-16(3)24(21-14)12-23(11-18-5-7-19(20)8-6-18)13-25-17(4)10-15(2)22-25;;;/h5-10H,11-13H2,1-4H3;2*1H;/q-2;;;+4/p-2 |
inchikey | SORRTGOZPLOMHV-UHFFFAOYSA-L |