VITGIP (doubly pi complexed CO2) NBO Wiberg
DOI: 10.14469/hpc/2529 Metadata
Created: 2017-05-07 22:01
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 | 2KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 766KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 36MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 4KB | chemical/x-cml | 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 |
---|---|
inchi | InChI=1S/2C5H8N2.CO2.CO.2Ni/c2*1-6-3-4-7(2)5-6;2-1-3;1-2;;/h2*3-4H,1-2H3;;;; |
inchi | InChI=1S/2C5H8N2.CO2.CO.2Ni/c2*1-6-3-4-7(2)5-6;2-1-3;1-2;;/h2*3-4H,1-2H3;;;;/q;;-2;;2*+1 |
inchi | InChI=1S/2C5H9N2.CO2.CO.2Ni/c2*1-6-3-4-7(2)5-6;2-1-3;1-2;;/h2*3-5H,1-2H3;;;; |
inchikey | UFUUOJCDQZLJHR-UHFFFAOYSA-N |
inchikey | MFGTXRGVLJWPSB-UHFFFAOYSA-N |
inchikey | UYAWIQHICYOMES-UHFFFAOYSA-N |