Database for C24Hm (m=0,6,12,18,24)
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资源简介：
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.
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Zenodo创建时间：
2021-03-16
