. 2023 Jul 6;8(28):25392–25400. doi: 10.1021/acsomega.3c02849

Table 3. Lowest-Energy Cp₃M₃(CO)₂ (M = Co, Ni) Structures.

structure	ΔE, kcal/mol	⟨S²⟩	M–M distances, Å	carbonyl configuration	ν(CO), cm^–1
					BP86
Co2-1T	0.0	2.11	2.336, 2.358, 2.406	2 μ₃-CO	1713, 1736
Expt			3 × 2.370		1710
Co2-2S	4.0		2.208, 2.385, 2.414	2 μ₃-CO	1719, 1743
Ni2-1D	0.0	0.78	2.387, 2.390, 2.391	2 μ₃-CO	1748, 1774
Expt			3 × 2.389		1750
Ni2-2Q	25.7	3.85	2.312, 2.433, 2.445	2 μ₃-CO	1759, 1796

Table 3. Lowest-Energy Cp3M3(CO)2 (M = Co, Ni) Structures.