Essentials of Computational Chemistry

REFERENCES 383
involved. However, some of the individual models are off by still more (e.g., G3), which
illustrates the utility of exploring multiple methods to ensure that one is not victimized by
an otherwise unusual failure in accuracy.
Finally, although not discussed by Saraf et al., it is noteworthy that H2NOH has two
local minima, one with the O−H bond anti to the N lone pair and one with the O−H
bond eclipsing it. The latter is computed to be 4.38 kcal mol −1 lower in free energy than
the former at 298 K, a result that is entirely in concert with intuition. All of the results
discussed here are indeed for the correct local (global) minimum, but one should always
be aware that as systems become more complex more effort may need to be expended in
order to ensure that one is indeed working with the global minimum in one’s computations.
Bibliography and Suggested Additional Reading
Cioslowski, J., Ed. 2001. Quantum-Mechanical Prediction of Thermochemical Data, Understanding
Chemical Reactivity, Vol. 22, Kluwer: Dordrecht.
Cramer, C. J., Nash, J. J., and Squires, R. R. 1997. ‘A Reinvestigation of Singlet Benzyne
Thermochemistry Predicted by CASPT2, Coupled-cluster and Density Functional Calculations’,
Chem. Phys. Lett., 277, 311.
Curtiss, L. A., Raghavachari, K., Redfern, P. C., Rassolov, V., and Pople, J. A. 1998. ‘Gaussian-3
(G3) Theory for Molecules Containing First and Second-row Atoms’, J. Chem. Phys., 109, 7764.
Curtiss, L. A., Redfern, P. C., and Frurip, D. J. 2000. ‘Theoretical Methods for Computing Enthalpies
of Formation of Gaseous Compounds’, in Reviews in Computational Chemistry, Vol. 15, Boyd, D. B.
and Lipkowitz, K. B., Eds., Wiley-VCH: New York, 147.
Hehre, W. J., Radom, L., Schleyer, P. v. R., and Pople, J. A. 1986. Ab Initio Molecular Orbital Theory,
Wiley: New York.
Irikura, K. K. and Frurip, D. J., Eds., 1998. Computational Thermochemistry, ACS Symposium Series,
Volume 677, American Chemical Society: Washington, DC.
Jensen, F. 1999. Introduction to Computational Chemistry, Wiley: Chichester.
Martin, J. M. L. 1998. ‘Calibration of Atomization Energies of Small Polyatomics’ in Computational
Thermochemistry, ACS Symposium Series, Vol. 677, Irikura, K. K. and Frurip, D. J., Eds.,
American Chemical Society: Washington, DC, 212.
McQuarrie, D. A. 1973. Statistical Thermodynamics, University Science Books: Mill Valley, CA.
Petersson, G. A. 1998. ‘Complete Basis-set Thermochemistry and Kinetics’ in Computational
Thermochemistry, ACS Symposium Series, Vol. 677, Irikura, K. K., and Frurip, D. J., Eds.,
American Chemical Society: Washington, DC, 237.
Petersson, G. A., Malick, D. K., Wilson, W. G., Ochterski, J. W., Montgomery, J. A., Jr., and
Frisch, M. J. 1998. ‘Calibration and Comparison of the Gaussian-2, Complete Basis Set, and Density
Functional Methods for Computational Thermochemistry’ J. Chem. Phys., 109, 10570.
Zachariah, M. R. and Melius, C. F. ‘Bond-additivity Correction of Ab Initio Computations for Accurate
Prediction of Thermochemistry’ in Computational Thermochemistry, ACS Symposium Series,
Vol. 677, Irikura, K. K., and Frurip, D. J., Eds., American Chemical Society: Washington, DC, 162.
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