5 datasets found

This dataset contains DFT and TD-DFT output files on neutral diradicals, cationic mixed valence compound and anionic mixed valence compounds discussed in the publication...

This dataset contains (TD-)DFT calculations (Gaussian 09 output files) for a series of 2,7-fluorene bridged triarylamine dimers in their neutral-, monoradicalic- and diradicalic...

This dataset contains (TD)-DFT calculations (Gaussian 09 output files) for a series of 2,7 fluorene bridged triarylamine dimers in their mono-cationic inter valence charge...

This dataset contains (TD-)DFT calculations for a series of N-Tolanyl-phenochalcogenazines PZX in neutral and radical form with two different geometries. For the radicals, only...

In the quest for improved photo switches, azoheteroarenes have emerged as a potential alternative to azobenzene. However, to date the number and types of these species that have...