Michael 1,4 addition, Reactant G = -515.573609
DOI: 10.14469/hpc/7018 Metadata
Created: 2020-03-22 13:25
Last modified: 2020-03-24 08:27
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 551KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 2KB | 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 | -515.573609 |
inchi | InChI=1S/C3H4O2.C3H4O.H3N/c4-2-1-3-5;1-2-3-4;/h2-3H,1H2;2-3H,1H2;1H3 |
inchi | InChI=1S/C6H11NO3/c1-2-3-10-12-7-11-6(4-8)5-9/h2-6H,1,7H2 |
inchi | InChI=1S/C3H4O2.C3H4O.H3N/c4-2-1-3-5;1-2-3-4;/h2-3H,1H2;2-3H,1H2;1H3 |
inchikey | RVBFQACLKIUTHS-UHFFFAOYSA-N |
inchikey | FZRJVTZUBIXEQA-UHFFFAOYSA-N |