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. 2025 Mar 13;11(4):550–559. doi: 10.1021/acscentsci.4c02139

Table I. Spin Ladder of Co2Rada.

ΔE/cm–1 S assignment Jeff/cm–1
0.0 5/2 0 J  
198.1 3/2 1/2 J 396.3
394.5 1/2 J 394.5
783.9 5/2    
783.7 5/2    
919.2 1/2 2 J 459.6
973.8 3/2    
974.1 3/2    
1119.1 3/2 5/2 J 447.6
1165.6 1/2    
1167.1 1/2    
1319.9 5/2 3 J 440.0
1383.6 7/2 7/2 J 395.3
a

ΔE are the relative MS-CASPT2 energies of the states in the absence of spin-orbit coupling. The levels are assigned to the spin-ladder states of the Heisenberg Hamiltonian, eq 8, resulting in effective values for the J parameter, Jeff.