Table 4.

Calculated Lowest Energy Linkage Isomers of L^MeFe(N₃Ad)^a

Isomer	Multiplicity	Δ Grelb
κ N1	4	0.4
κ N1	6	0.0
κ N3	4	5.0
κ N3	6	16.5
η 2	4	7.1
η 2	6	c

^aCalculated at the B3LYP/6-311+G(d):UFF level of theory.

^bRelative to the lowest energy linkage isomer in kcal/mol (1 atm, 298.15 K).

^cA stationary point corresponding to a sextet η² complex was not found at this level of theory; QM/MM geometry optimizations converted to the sextet κN¹ isomer.