Table 4.

Summary of DFT derived excited state distortion parameters.

	ν88 (δNIm—Fe—O)		ν109 (νCu—O)		ν131 (νFe—O)		ν167 (νO—O)
	O2→Cu	O2→Fe	O2→Cu	O2→Fe	O2→Cu	O2→Fe	O2→Cu	O2→Fe
${\left(\mathrm{\Delta }{E}_{\mathit{\text{CT}}}^{\mathit{\text{calc}}}/\mathrm{\Delta }{Q}_k\right)}_0$ (erg•1012)	0.082	−1.184	−0.429	0.137	1.588	2.820	0.710	1.139
kcalc (mDyn/Å)	0.797		0.749		1.789		4.17