Chemistry rich diagrams: do crystal structures carry spin information?

Chemistry rich diagrams: do crystal structures carry spin information?

DOI: 10.14469/hpc/2675 Metadata

Created: 2017-06-18 15:27

Last modified: 2017-06-18 18:43

Author: Henry Rzepa

Conquest search query for Fe(II) di-imine complexes and spin-state energies for Fe(2+).

Files

FilenameSizeTypeDescription
Fe.qry 4KB application/octet-stream Conquest search query definition
fe+-1262.6472710-singlet=92.4.log 18KB chemical/x-gaussian-log Gaussian output file
fe+-1262.69973787-triplet=59.5.log 22KB chemical/x-gaussian-log Gaussian output file
fe+-1262.79462193-quintet.log 19KB chemical/x-gaussian-log Gaussian output file

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DOIDescription
10.14469/hpc/177 Computation data for Henry Rzepa's blog

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