TD-DFT and Diradical Character Calculations of p-Azaquinodimethane (AQM) Annihilators
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Density functional theory (DFT) modeling was performed with ORCA and Gaussian. Ground-state geometries for singlet states were optimized at the B3LYP level, employing 6-311++G(d,p) basis set. The excited-state energies were calculated using the singlet ground-state geometry at the same B3LYP 6-311++G(d,p) level of theory. Diradical character was calculated through spin-symmetry breaking calculations at the UHF/6-31G(d) guess = mix level.
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Zenodo创建时间：
2026-07-22
