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. 2011 May 12;7(6):1814–1823. doi: 10.1021/ct200030k

Table 3. Experimental and Calculated Vertical Transition Energies (eV) and Transition Dipole Moments (Debye) for the Lowest-Energy Bright State.

  Expta TDA-TD-B3LYPb
TD-B3LYPc
  ΔE ΔE μge ΔE μge
S1 3.25 3.13 9.2 3.00 8.0
S2 3.25 2.98 10.6 2.92 10.1
S3 3.20 2.93 12.0 2.89 11.9
S4 3.19 2.83 13.3    
a

Experimental results from refs (65 and 67).

b

GPU accelerated TD-B3LYP computed within the Tamm–Dancoff approximation.

c

TD-B3LYP results from ref (67).