C2 synthesis, reactant for Ph migration , 1,3,5-tricyano G=-882.078565
DOI: 10.14469/hpc/5732 Metadata
Created: 2019-05-30 17:06
Last modified: 2019-05-30 18:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 7KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 15MB | 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 | -882.078565 |
inchi | InChI=1S/C9H2N3.C2I/c10-4-7-1-8(5-11)3-9(2-7)6-12;1-2-3/h1-2H; |
inchi | InChI=1S/C11H3IN3/c1-2-12-11-9(6-14)3-8(5-13)4-10(11)7-15/h3-4,12H |
inchi | InChI=1S/C9H2N3.C2I/c10-4-7-1-8(5-11)3-9(2-7)6-12;1-2-3/h1-2H; |
inchikey | WPWREAWMMZYPKU-UHFFFAOYSA-N |
inchikey | YAAWFEBHTLPALL-UHFFFAOYSA-N |