Published March 15, 2021
| Version v1
Dataset
Open
Database for C24Hm (m=0,6,12,18,24)
Authors/Creators
- 1. Universidad Autonoma de Madrid,Departamento de Quimica
- 2. LCPQ UMR5626 CNRS et Université de Toulouse [UT3 Paul Sabatier]
- 3. Universidad Autonoma de Madrid, Departamento de Quimica
Description
The database contains 5 directories for C24Hn (n=0,6,12,18,24), each of them with the
- SCC-DFTB optimized geometries (in angstroms) of the isomers and absolute energies ( in Hartree) : these are the *.xyz files
- the parameters characterizing the isomers (full_data*.txt files)
- the ionization potentials of all computed structures in the *ionisation.txt files.
A Readme.txt file has been added to the datafiles.
Files
Files
(126.1 MB)
| Name | Size | Download all |
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md5:8cd2a9831ba5f3ba07bfea70c78678ac
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126.1 MB | Download |