Table 1. Elements of PyFREC input: components (μx, μy, μz) and magnitudes |μ| of transition dipole moments of lowest singlet states of the molecular fragments calculated at the CAM-B3LYP-GD3BJ/Def2TZVPP level of theory in CPCM solvent: acetonitrile).[4] Table 1. Elements of PyFREC input: components (μx, μy, μz) and magnitudes |μ| of transition dipole moments of lowest singlet states of the molecular fragments calculated at the CAM-B3LYP-GD3BJ/Def2TZVPP level of theory in CPCM solvent: acetonitrile).[4] Table 1. Elements of PyFREC input: components (μx, μy, μz) and magnitudes |μ| of transition dipole moments of lowest singlet states of the molecular fragments calculated at the CAM-B3LYP-GD3BJ/Def2TZVPP level of theory in CPCM solvent: acetonitrile).[4]
Fragment x, μy, μz), a.u. |μ|, D
BODIPY-2I (3.5248, -0.0617, -0.0046) 8.96
mTz (-0.2995, -0.0429, -0.0085) 0.77