SOZZUF
DOI: 10.14469/hpc/14669 Metadata
Created: 2024-10-11 16:38
Last modified: 2024-10-11 17:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| SOZZUF.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| SOZZUF.log | 974KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 16MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 33MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -830.065750 |
| inchi | InChI=1S/C10H15.2FH.Sb/c1-6-7(2)9(4)10(5)8(6)3;;;/h1-5H3;2*1H;/q;;;+2/p-2 |
| inchikey | SIPYSCMGMUCJKT-UHFFFAOYSA-L |