. Author manuscript; available in PMC: 2013 Jul 18.

Published in final edited form as: J Am Chem Soc. 2012 Jul 6;134(28):11791–11806. doi: 10.1021/ja3046298

Table 5.

Calculated Energy Differences; Fe^IV=O S = 2 Excited State Relative to S = 1 Ground State

	[Fe^IV=O(TBC)(CH₃CN)]²⁺ (2)		[Fe^IV=O(TMC)(CH₃CN)]²⁺

	B3LYP	BP86	B3LYP	BP86
Δε (gas)	3.2	13.5	4.9	15.0
Δε (solv)	2.7	13.0	5.8	16.1
ΔE (solv)	1.0	11.2	3.9	14.1
ΔH (solv)	1.4	11.7	4.5	14.8
ΔG (solv)	−0.3	9.7	2.9	12.7

All values in kcal/mol, calculated for just Fe^IV=O TBC and TMC; Δε (gas) G03/6-311+G(2df,2pd) without zero-point energy (ZPE); ΔE (solv) with ZPE correction and solvent (acetonitrile). Geometry optimization done using G03/B3LYP or BP86/6-311G(d).