Table 2. Correlated Fit of the UV–vis Absorption and MCD spectra of Cyt P450cam Q360P.

No.	MCD		UV–vis		Calculated (average)	Assignmenta	Polarization from MCD
	Energy, cm-1	Δε	Energy, cm-1	ε
1	15222	8	15223	3512	NA
2	15909	31	15790	4160	12480	${\text{CT}}_{xz}^{(1)}$	x,y
3	16919	-23	16800	5300	14721	${\text{CT}}_{yz}^{(2)}$, A2u<81> → dxz	x,y
4	17881	-32	17700	5402	16786	CT(S,π) P → Fe CT	x,y,z
5	18604	-47	18480	8707	19582	Q-band	x,y
6	19539	37	19410	10786	19789		x,y
7	20539	83	20539	13578	25761	π → π*(1), A2u<81> → dx2y2	x,y
8	21807	112	21807	15193	27291	${\text{CT}}_{yz}^{(3)}$, π → π* (3)
9	22685	28	22607	14777	28089	π → π* (3)
10	23731	-111	23558	28506	28367	Soret, π → π* (3), πpor +πsc(por) → dz2	x,y
11	24859	141	25013	78151	30636	Soret, ${\text{CT}}_{xy}^{(3)}$, πpor +/σsc(por) → dz2, σpor_dx2-y2 → dxy	x,y
12	25618	-97	26492	52849	31099	Soret, ${\text{CT}}_{yz}^{(3)}$, CT(S,σ)	x,y
13	28570	-179	28438	44742	31335	CT(S,σ), ${\text{CT}}_{xz}^{(1)}$, ${\text{CT}}_{x^2-y^2}^{(1)}$, ${\text{CT}}_{xz}^{(2)}$, ${\text{CT}}_{xz}^{(3)}$, π/σsc(por)+πpor → dxy	x,y,z
14	31042	47	31042	20066	NA

^aNote that σ_por and π_por are distorted MOs that can only be classified as σ and π bonding porphyrin (por) orbitals, respectively. In some transitions, the propionate side chains (sc) of heme b are involved.