Selected CASSCF(11,10)/ANO-L geometrical parameters of the , , and triradicals in the quartet state.
Shape of the three highest-lying orbitals of . This is a set of natural orbitals obtained from an optimized CASSCF(9,9) computations for the quartet state.
Geometrical parameters of TMB and three cations obtained from CASSCF calculations.a
Energies calculated using CASSCF, CASPT2, and MS-CASPT2 method with the and ANO-L basis sets for TMB.
Energies calculated results using CASSCF, CASPT2, and MS-CASPT2 method with the ANO-L basis set for nitrogen triradicals.
Calculated results using CASSCF , CASPT2 and MS-CASPT2 levels for , , and .
Vertical energy gaps calculated using .
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