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. 2023 Jan 13;14(8):1986–1996. doi: 10.1039/d2sc05206g

Selected TDDFT results at the optimized ground state geometrya.

Compound Transition number Transition wavelength (nm) Oscillator strength
2L 1 313 1.91
2B 1 275 1.66
2 271 0.36
3 1 286 0.00
2 277 1.61
3 277 1.61
4 270 0.00
6 1 363 0.00
2 361 0.00
3 329 1.88
4 329 1.88
a

Additional data (transition dipole moments, orbital contributions, etc.) are reported in Table S3 of the ESI.