. 2019 Apr 23;10(20):5405–5422. doi: 10.1039/c9sc00793h

Table 4. TD-DFT-calculated photophysical data for 1M–5M at the CAM-B3LYP/6-31G(d) level in water ^a .

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^aBlack: without symmetry constraints, red: in C_i symmetry.

^bComponents with greater than 10% contribution shown. Percentage contribution approximated by 2 × (c_i)² × 100%, where c_i is the coefficient for the particular ‘orbital rotation’.

Table 4. TD-DFT-calculated photophysical data for 1M–5M at the CAM-B3LYP/6-31G(d) level in water a .

Table 4. TD-DFT-calculated photophysical data for 1M–5M at the CAM-B3LYP/6-31G(d) level in water ^a .