peracid epoxidation of cis-dicyanoethene, Def2-TZVPPD/DCM/M062X TS -567.169814 Activation free energy 40.5
DOI: 10.14469/hpc/3609 Metadata
Created: 2018-02-10 19:35
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 633KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 11MB | 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/3629 | Peracetic acid expoxidation of cis-dicyanoethene |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -567.169814 |
inchi | InChI=1S/C4H2N2.C2H3O2.HO/c5-3-1-2-4-6;1-2(3)4;/h1-2H;1H3;1H/b2-1-;; |
inchikey | WPULHDTXTZRAGU-UAIGNFCESA-N |