Table 1: Thermodynamic energies in kJ/mol: bond dissociation energies, ionization potential, proton dissociation energies, proton affinities, and electron transfer energies in gas phase and in water at B3LYP/6-31+G(d,p) level.
Of course, historically, the Koopmans theorem was developed within Hartree-Fock theory giving the route to predict ionization potentials , while giving simple physical interpretation to the eigen value of the Fock matrix and justifying the existence of the "orbitals" by their observable energies [42, 43].
Four water molecules Cellobiose Heat of formation -260.88 -491.31 (kcal x [mol.sup.-1]) Electron energy (eV) -3903.2 -35114.2 Core-core repulsion (eV) 25079 30066.9 Total energy (eV) -1395.3 -5047.3 Ionization potential (eV) 12.2 10.8 Molecular weight (D) 72.061 326.30 Cellobiose + 4 water molecules Heat of formation -753.73 (kcal x [mol.sup.-1]) Electron energy (eV) -50193.8 Core-core repulsion (eV) 43751.1 Total energy (eV) -6442.6 Ionization potential (eV) 10.3 Molecular weight (D) 398.361 TABLE 2: Heat of formation and electronic properties of cellobiose unit and water molecule.
The section on charge distributions looks at such topics as core and valence electrons, the valence region of molecules, and charges and ionization potentials. Turning next to the energy calculation of chemical bonds, he covers thermochemical formulas, chemical bond theory, and bond dissociation energies.