6-rule di-isopropylacetic acid + methanol TS -785.744520
DOI: 10.14469/hpc/5342 Metadata
Created: 2019-03-30 10:45
Last modified: 2019-03-30 11:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 529KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 8MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 5KB | 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 |
---|---|
Gibbs_Energy | -785.744520 |
inchi | InChI=1S/C9H18O2.CH6N3.HO/c1-6(2)8(7(3)4)9(10)11-5;2-1(3)4;/h6-8H,1-5H3;2-4H2;1H |
inchikey | FMWVENUMHKGVIB-UHFFFAOYSA-N |