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Zero-point energy

Not in all cases is a complete anharmonic force field calculation feasible. We find in Table VIII that B3LYP/cc-pVTZ+1 harmonic zero-point energies scaled by 0.985 reproduce the rigorous anharmonic zero-point energies quite nicely. (The scaling factor is about halfway between what would be required for fundamentals, about 0.97, and harmonics, about 1.00.[67,68])



Jan M.L. Martin
1999-04-20