Table 1.

Detailed Results for Experimental Concurrent Fits to the Abs and MCD Spectroscopic Data and ROHF-CISD and DFT Calculations on Complex 1^a–c

			DFT		ROHF–CISD
	Abs	MCD	ΔE	ψi → ψf	ΔE	ψi → ψf	fosc
1	–	<5000	5300	3dxz,yz → 3dxy	4800	3dxz,yz → 3dxy	14
2	–	~5000	7800		5520		13
3	11120	10580
4	13230	13070	12900	Sπ → 3dxy	13430	Sπ → 3dxy	534
5	14830	14650	15100	N3 → 3dxy
6	16540	16300			19810	Sπ → 3dxy	1393
7	17930	17780			19830	3d → 3d	66
8	19640	19480			20280		88
9	21020	21220	21300	Sπ → 3dxy	21180	N3 → 3dxy	99
10	22500	23240			23980	$3{\mathrm{d}}_{xz,yz}\to 3d_{z^2}$	559
11	24520	24880			24570		243
12	26280	26560	26100	${\mathrm{S}}_{\pi }\to 3{\mathrm{d}}_{x^2-y^2}$	25120	${\mathrm{S}}_{\pi }\to 3{\mathrm{d}}_{x^2-y^2}$	260
13	28970	28310
14	32140	30010	29800	${\mathrm{S}}_{\sigma }\to 3{\mathrm{d}}_{x^2-y^2}$	27500	${\mathrm{S}}_{\sigma }\to 3{\mathrm{d}}_{x^2-y^2}$	4182
15	33760	31740			29460		523

^aCalculated excited-state energies were obtained from calculations using crystallographic coordinates.

^bExperimental (Abs, MCD) and Calculated (ΔE for DFT⁴⁹ and ROHF–CISD) transition energies are given in wavenumbers. Calculated oscillator strengths (f_osc) are given in 10⁵.

^cThe correlation between the experimental bands and calculated transitions is complex in this case; see Figure 2 for details.