-optimized geometry of the radical. For bond distances and angles, see Table I.
Equilibrium geometry of the radical. Bond lengths in pm and bond and torsion angles in degrees.
One-body and counterpoise-corrected two-body contributions to the electronic energy of the reaction (in kJ/mol).
Electronic contribution to the reaction energy of the reaction (in kJ/mol).
Relativistic corrections (in kJ/mol) to the reaction energy of the reaction .
Anharmonic vibrational frequencies in , obtained from harmonic frequencies supplemented with anharmonic corrections.
Thermal contributions (in kJ/mol) to the energy and enthalpy at 298.15 K.
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