6-rule di-isopropylacetic acid + methanol reactant -785.786271
DOI: 10.14469/hpc/5339 Metadata
Created: 2019-03-29 09:29
Last modified: 2019-03-29 10:00
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 | 864KB | 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 | -785.786271 |
inchi | InChI=1S/C8H16O2.CH5N3.CH4O/c1-5(2)7(6(3)4)8(9)10;2-1(3)4;1-2/h5-7H,1-4H3,(H,9,10);2H,3-4H2;2H,1H3 |
inchi | InChI=1S/C10H25N3O3/c1-6(2)8(7(3)4)9(14)16-18-13-10(11)12-17-15-5/h6-8,12-13,16H,11H2,1-5H3 |
inchi | InChI=1S/C8H16O2.CH5N3.CH4O/c1-5(2)7(6(3)4)8(9)10;2-1(3)4;1-2/h5-7H,1-4H3,(H,9,10);(H5,2,3,4);2H,1H3 |
inchikey | JGUMHHBSCOSWBC-UHFFFAOYSA-N |
inchikey | BSRXTRWCARSZKO-UHFFFAOYSA-N |
inchikey | CCYDNSADAJFINH-UHFFFAOYSA-N |