(i-Pr)4C QEMJOH
DOI: 10.14469/hpc/8718 Metadata
Created: 2021-08-15 14:00
Last modified: 2021-08-16 09:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
QEMJOH.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
QEMJOH.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 42MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 5KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Associated DOIs
Current dataset ... | DOI | Description |
---|---|---|
References | 10.5517/cc4wvnh | Crystal structure determination |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -512.158759 |
inchi | InChI=1S/C13H28/c1-9(2)13(10(3)4,11(5)6)12(7)8/h9-12H,1-8H3 |
inchikey | UXDIDKSSHYFFFT-UHFFFAOYSA-N |