Calculate a binding energy
Define a complex and its fragments, then check the energy convention against the original output.
Define the ion pair
Use Li+ and bis(trifluoromethylsulfonyl)imide (TFSI−). Record fragment charges +1 and −1 and the neutral pair. Confirm multiplicities and use the matching binding-energy template.
Use the archived calculation settings
The Gaussian record specifies B3LYP/6-311G** with GD3BJ for optimization and frequencies, then M06-2X/6-311G+(2d,p) with GD3 for the electronic energy. Match the complex and fragment treatments before comparing energies. The table provides electronic energies but does not document all input settings needed to rerun the original jobs.
Recalculate the reported energy difference
Use record 499 of the released metal–anion CSV. Subtract the energies of the two components from that of the complex. The displayed Hartree values give −0.2246236 Hartree, approximately −589.75 kJ/mol, matching the Binding_energy_kJ_mol field. This is an electronic energy difference and excludes thermal corrections. A frozen-geometry dissociation energy or a binding free energy uses a different definition.
Example input or output
E(pair) = -1834.8059179 Hartree
E(Li+) = -7.2811983 Hartree
E(TFSI-) = -1827.3000960 Hartree
E(pair) - E(Li+) - E(TFSI-) = -0.2246236 Hartree