. 2024 Feb 16;146(12):8043–8057. doi: 10.1021/jacs.3c11655

Table 2. Solvent-Induced Shifts ΔG of the HOMO Binding Energies (First Column) and Range of Solvent-Induced Shifts for All Calculated Binding Energies (Second Column) in eV Determined by Electronic Structure Calculations (DFT) for the Studied Systems of THF, Np, Np^–, Bp, and Bp^–^a.

For comparison, the last column lists the corresponding solvent shifts estimated using the classical Born–Haber cycle.

Table 2. Solvent-Induced Shifts ΔG of the HOMO Binding Energies (First Column) and Range of Solvent-Induced Shifts for All Calculated Binding Energies (Second Column) in eV Determined by Electronic Structure Calculations (DFT) for the Studied Systems of THF, Np, Np–, Bp, and Bp–a.