(t-Bu)4C optrot, Def2-TZVPP
DOI: 10.14469/hpc/8726 Metadata
Created: 2021-08-17 09:34
Last modified: 2021-08-18 06:38
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 53KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 43MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 6KB | application/xml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C17H36/c1-13(2,3)17(14(4,5)6,15(7,8)9)16(10,11)12/h1-12H3 |
inchikey | CHNAIAPYMXIYRV-UHFFFAOYSA-N |