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

Table 2. Four Lowest-Energy Cp₃Ni₃(CO)₃ Structures.

structure	ΔE, kcal/mol	⟨S²⟩	Ni–Ni distances, Å	carbonyl configuration	ν(CO), cm^–1
					BP86
Ni3-1D	0.0	0.78	2.552, 2.649, 2.506	μ₃-CO + 2 μ-CO	1815, 1828, 1862
Ni3-2D	1.5	0.79	2.358, 2.627, 2.847	CO + 2 μ-CO	1730, 1838, 1870
Ni3-3Q	4.8	3.85	3 × 2.512	3 μ-CO	1840, 1840, 1872
Ni3-4Q	8.7	3.86	2.510, 2.515, 2.608	μ₃-CO + 2 μ-CO	1760, 1839, 1860

Table 2. Four Lowest-Energy Cp3Ni3(CO)3 Structures.