Heats of formation of organic molecules. 2. The basis for calculations using either ab initio or molecular mechanics methods. Alcohols and ethers

Heats of formation may be calculated by many different schemes, and a scheme that may be used with the ab initio method is herein outlined in detail. The method is essentially the same as that which is used with MM2 and MM3, although the numerical quantities that go into the calculation are somewhat different. The method can be applied in either of two ways. Either a bond energy scheme in the usual sense is employed, with the vibrational energies being absorbed in the bond energy increments, or one may explicitly consider these quantities