Me3N-CC zwitterion G=--250.005670 at 100A -250.014618
DOI: 10.14469/hpc/5640 Metadata
Created: 2019-05-16 16:29
Last modified: 2019-05-16 17:00
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 | 320KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 1KB | 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 | -250.014618 |
inchi | InChI=1S/C3H9N.C2/c1-4(2)3;1-2/h1-3H3; |
inchi | InChI=1S/C5H9N/c1-5-6(2,3(7-5)8-5)4(9-5)10-5/h3-4H,2H3 |
inchi | InChI=1S/C3H9N.C2/c1-4(2)3;1-2/h1-3H3; |
inchikey | GIOIAOSAINRCSY-UHFFFAOYSA-N |
inchikey | QCRLAQKLPOGSAR-UHFFFAOYSA-N |