Johannes Kästner

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(a) (b) (c) (d) (e) (f) Figure 1 Visualization of the orbitals that contribute to the main configurations to the CASSCF wavefunction for the transition states. Panels (a)-(c) concern the reaction H More specifically, panels (a) and (d) refer to the doubly occupied bonding sigma orbital, (b) and (e) to the singly occupied orbital with the main contribution(More)
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