. Author manuscript; available in PMC: 2013 Dec 5.

Published in final edited form as: J Am Chem Soc. 2012 Nov 20;134(48):19746–19757. doi: 10.1021/ja308346b

Table 5.

Calculated transition energies (cm^-1) for the spin conserving d-d excitations and their contributions to the D^SOC values obtained from second order perturbation theory in the case of the wild-type structure. D^SS, D^SOC, D and E/D calculated with the effective Hamiltonian method are also presented.

		CASSCF		NEVPT2

	State	Trans. energy	D contr.	Trans. energy	D contr.
	⁵B₁ (d_z²→d_x²_-y²)	643	-17.1	780	-14.1
	⁵E (d_z²→d_xz)	3586	1.4	4281	1.1
2^nd order	⁵E (d_z²→d_yz)	4812	0.6	5546	0.5
2^nd order	⁵B₂ (d_z²→d_xy)	7161	-2.4	8363	-2.0
	D ^SOC		-19.5		-16.6
	D ^SS		0.5		0.5
QDPT	D ^SOC		-16.4		-14.6
QDPT	D		-16.6		-14.8
	E/D		0.25		0.25
Exp	D				-15.1
Exp	E/D				0.3