peracid epoxidation of trans-dicyanoethene, Def2-TZVPPD/DCM/M062X IRC
DOI: 10.14469/hpc/3618 Metadata
Created: 2018-02-13 14:30
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 | 6MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 0 | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 2KB | application/xml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
3618_tot_ener.svg | 130KB | image/svg+xml | IRC |
3618_DM.svg | 125KB | image/svg+xml | IRC |
3618_rms_gnorm.svg | 124KB | image/svg+xml | IRC |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/3630 | Peracetic acid expoxidation of trans-dicyanoethene |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C4H2N2.C2H4O3/c5-3-1-2-4-6;1-2(3)5-4/h1-2H;4H,1H3/b2-1+; |
inchikey | LUSMGEMEVQUYOR-TYYBGVCCSA-N |