- Tao J, Pewdew JP, Staroverov VN, Scuseria GE (2003) Phys Rev Lett 91:146401
- Scheiner AC, Baker J, Andzelm JW (1997) J Comput Chem 18:775
- El-Azhary AA (1996) J Phys Chem 100:15056
- Bauschlicher CW Jr, Ricca A, Partridge H, Langhoff SR (1997). In: Chong DP (ed) Recent
advances in density functional methods. Part II. World Scientific, Singapore - Scott AP, Radom L (1996) J Phys Chem 100:16502
- As of mid-2009, the latest “full” version (as distinct from more frequent revisions) of the
Gaussian suite of programs was Gaussian 09. Gaussian is available for several operating
systems; see Gaussian, Inc.,http://www.gaussian.com, 340 Quinnipiac St., Bldg. 40,
Wallingford, CT 06492, USA - Ochterski JW, Gaussian white paper “Thermochemistry in Gaussian”,http://www.gaussian.
com/g_whitepap/thermo.htm - Blanksby SJ, Ellison GB (2003) Acc Chem Res 36:255; Chart 1
- Hammond GS (1955) J Am Chem Soc 77:334
- From the NIST website,http://webbook.nist.gov/chemistry/: Chase MW Jr (1998) NIST-
JANAF Themochemical tables, 4th edn. J Phys Chem Ref Data, Monograph 9, 1–1951 - Peterson GA (1998). Irikura KK, Frurip DJ (eds) Computational thermochemistry, Chapter
13. American Chemical Society, Washington, DC - Goldstein E, Beno B, Houk KN (1996) J Am Chem Soc 118:6036
- Martell JM, Goddard JD, Eriksson L (1997) J Phys Chem 101:1927
- The data are from Hehre WJ (1995) Practical strategies for electronic structure calculations.
Wavefunction, Inc., Irvine, CA; Chapter 4. In each case, the first 10 examples from the
relevant table were used - Wiberg KB, Ochterski JW (1997) J Comp Chem 18:108
- Rousseau E, Mathieu D (2000) J Comp Chem 21:367
- Ventura ON, Kieninger M, Cachau RE (1999) J Phys Chem A 103:147
- For this and other misgivings about the multistep methods see Cramer CJ (2004) Essentials
of computational chemistry, 2nd edn. Wiley, Chichester, UK, pp 241–244 - CBS-QB3 was found to give unacceptable errors for halogenated compounds: Bond D
(2007) J Org Chem 72:7313 - For pericyclic reactions: Ess DH, Houk KN (2005) J Phys Chem A 109:9542
- Montgomery JA Jr, Frisch MJ, Ochterski JW, Petersson GA (1999) J Chem Phys 110:2822
- del Rio A, Bourcekkine A, Meinel J (2003) J Comp Chem 24:2093
- Singleton DA, Merrigan SR, Liu J, Houk KN (1997) J Am Chem Soc 119:3385
- Glukhovtsev MN, Bach RD, Pross A, Radom L (1996) Chem Phys Lett 260:558
- Bell RL, Tavaeras DL, Truong TN, Simons J (1997) Int J Quantum Chem 63:861
- Truong TN, Duncan WT, Bell RL (1996). In: Laird BB, Ross RB, Ziegler T (eds) Chemical
applications of density functional theory. American Chemical Society, Washington, DC - Zhang Q, Bell RL (1995) J Phys Chem 99:592
- Eckert F, Rauhut G (1998) J Am Chem Soc 120:13478
- Baker J, Muir M, Andzelm J (1995) J Chem Phys 102:2063
- Jursic BS (1996). In: Seminario JM (ed) Recent developments and applications of modern
density functional theory. Elsevier, Amsterdam - Brown SW, Rienstra-Kiracofe JC, Schaefer HF (1999) J Phys Chem A 103:4065
- Cramer CJ (2004) Essentials of computational chemistry, 2nd edn. Wiley, Chichester, UK,
p 309 - Geerlings P, De Profit F, Martin JML (1996). In Seminario JM (ed) Recent developments and
applications of modern density functional theory. Elsevier, Amsterdam - Lendvay G (1994) J Phys Chem 98:6098
- Boyd RJ, Wang J, Eriksson LA (1995). In Chong DP (ed) Recent advances in density
functional methods. Part I. World Scientific, Singapore - Levine IN (2000) Quantum Chemistry, 5th edn. Prentice Hall, Upper Saddle River, NJ;
sections 9.9, 9.10 - Stratman RE, Scuseria GE, Frisch MJ (1998) J Chem Phys 109:8218
References 515