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Study of the Diradicaloid Character in a Prototypical Pancake‐Bonded Dimer: The Stacked Tetracyanoethylene (TCNE) Anion Dimer and the Neutral K2TCNE2 Complex |
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| Authors: | Zhong‐hua Cui Prof Hans Lischka Dr Thomas Mueller Dr Felix Plasser Prof Miklos Kertesz |
| Institution: | 1. Department of Chemistry, Georgetown University, 37th & O Streets, NW, Washington, DC 20057‐1227 (USA);2. Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, TX 79409‐1061 (USA);3. Institute of Advanced Simulation, Jülich Supercomputer Centre, Forschungszentrum Jülich, 52425 Jülich (Germany);4. Interdisciplinary Center for Scientific Computing, Ruprecht‐Karls‐University, Im Neuenheimer Feld 368, 69120 Heidelberg (Germany) |
| Abstract: | |
| Keywords: | bond theory density functional theory calculations pancake bonding radical ions stacking interactions |