CBD 3A1g Triplet UCCSD(T)/Def2-TZVPP Kekule B2g vibration 1360 cm-1 (two paired, two unpaired electrons) Eu 1343
DOI: 10.14469/hpc/6672 Metadata
Created: 2020-01-12 06:14
Last modified: 2020-01-12 07:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 773 | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 1KB | application/xml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/6624 | The singlet and open shell high-spin states of [4], [6] and [8]-annulenes and their Kekule vibrational modes |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -154.338725 |
inchi | InChI=1S/C4H4/c1-2-4-3-1/h1-4H |
inchikey | HWEQKSVYKBUIIK-UHFFFAOYSA-N |