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XVI.

Bibliographic Data

References dealing with energy comparisons
Title Journal Volume Issue Pages Year Authors
Density Functional Calculations of Molecular-Bond Energies J. Chem. Phys. 84 8 4524-4529 1986 AD Becke,
Gaussian-1 theory: A general procedure for prediction of moelcular energie J. Chem. Phys. 90 10 5622 1989 DJ Fox, JA Pople, K Raghavachari, LA Curtis, M Head-Gordon,
Gaussian-1 Theory of Molecular-Energies For 2nd-Row Compounds J. Chem. Phys. 93 4 2537-2545 1990 C Jones, GW Trucks, JA Pople, K Raghavachari, LA Curtiss,
Gaussian-2 theory for molecular energies of first- and second-row compounds J. Chem. Phys. 94 11 7221 1991 GW Trucks, JA Pople, K Raghavachari, LA Curtiss,
Density-Functional Thermochemistry .1. the Effect of the Exchange-Only Gradient Correction J. Chem. Phys. 96 3 2155-2160 1992 AD Becke,
Density-Functional Thermochemistry .2. the Effect of the Perdew-Wang Generalized-Gradient Correlation Correction J. Chem. Phys. 97 12 9173-9177 1992 AD Becke,
Validity of Additivity Approximations Used in Gaussian-2 Theory J. Chem. Phys. 96 12 9030-9034 1992 J A Pople, JE Carpenter, K Raghavachari, LA Curtiss,
Density-Functional Thermochemistry .3. the Role of Exact Exchange J. Chem. Phys. 98 7 5648-5652 1993 AD Becke,
Gaussian-2 Theory Using Reduced Moller-Plesset Orders J. Chem. Phys. 98 2 1293-1298 1993 JA Pople, K Raghavachari, LA Curtiss,
The Accurate Determination of Enthalpies of Formation Chem. Phys. Lett. 214 2 183-185 1993 JA Pople, K Raghavachari, LA Curtiss,
Thermochemical Tests of a Kinetic-Energy Dependent Exchange- Correlation Approximation International Journal of Quantum Chemistry 625-632 1994 AD Becke,
Extension of Gaussian-2 Theory to Molecules Containing 3rd-Row Atoms Ga-Kr J. Chem. Phys. 103 14 6104-6113 1995 JP Blaudeau, L Radom, LA Curtiss, MP McGrath, NE Davis, RC Binning,
Gaussian-2 Theory - Use of Higher-Level Correlation Methods, Quadratic Configuration-Interaction Geometries, and 2nd-Order Moller-Plesset Zero-Point Energies J. Chem. Phys. 103 10 4192-4200 1995 JA Pople, K Raghavachari, LA Curtiss,
Density-functional thermochemistry .4. A new dynamical correlation functional and implications for exact-exchange mixing J. Chem. Phys. 104 3 1040-1046 1996 AD Becke,
Gaussian-2 (G2) theory: Reduced basis set requirements J. Chem. Phys. 104 13 5148-5152 1996 BJ Smith, L Radom, LA Curtiss, PC Redfern,
Density-functional thermochemistry .5. Systematic optimization of exchange-correlation functionals J. Chem. Phys. 107 20 8554-8560 1997 AD Becke,
Extension of Gaussian-2 (G2) theory to molecules containing third-row atoms K and Ca J. Chem. Phys. 107 13 5016-5021 1997 JP Blaudeau, L Radom, LA Curtiss, MP McGrath,
Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation. J. Chem. Phys. 106 3 1063 - 1079 1997 JA Pople, K Raghavachari, LA Curtiss, PC Redfern,
Investigation of the use of B3LYP zero-point energies and geometries in the calculation of enthalpies of formation Chem. Phys. Lett. 270 419-426 1997 JA Pople, K Raghavachari, LA Curtiss, PC Redfern,
Benchmark quality total atomization energies of small polyatomic molecules J. Chem. Phys. 106 20 8620 1997 JML Martin, PR Taylor,
Accurate density functional thermochemistry for larger molecules Molecular Physics 91 3 555-559 1997 BB Stefanov, K Raghavachari, LA Curtiss,
Accurate thermochemistry for larger molecules: Gaussian-2 theory with bond separation energies J. Chem. Phys. 106 16 6764-6767 1997 BB Stefanov, K Raghavachari, LA Curtiss,
Assessment of modified Gaussian-2 (G2) and density functional theories for molecules containing third-row atoms Ga-Kr J. Phys. Chem. A 101 46 8701-8705 1997 JP Blaudeau, LA Curtiss, PC Redfern,
Assessment of complete basis set methods for calculation of enthalpies of formation J. Chem. Phys. 108 2 692-697 1998 BB Stefanov, K Raghavachari, LA Curtiss, PC Redfern,
Gaussian-3 (G3) theory for molecules containing first and second-row atoms J. Chem. Phys. 109 18 7764 1998 JA Pople, K Raghavachari, LA Curtiss, PC Redfern, V Rassolov,
Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities J. Chem. Phys. 109 1 42-55 1998 JA Pople, K Raghavachari, LA Curtiss, PC Redfern,
Calibration and comparison of the Gaussian-2, complete basis set, and density functional methods for computational thermochemistry J. Chem. Phys. 109 24 10570 1998 DK Malick, GA Petersson, JA Montgomery, JW Ochterski, MJ Frisch, WG Wilson,
Simultaneous adjustment of experimentally based enthalpies of formation of CF3X, X = nil, H, Cl, Br, I, CF3, CN, and a probe of G3 theory Journal of Physical Chemistry a 102 52 10889-10899 1998 B Ruscic, JV Michael, K Raghavachari, LA Curtiss, PC Redfern,
Gaussian-3 theory using density functional geometries and zero- point energies J. Chem. Phys. 110 16 7650-7657 1999 AG Baboul, K Raghavachari, LA Curtiss, PC Redfern,
Gaussian-3 theory using reduced Moller-Plesset order J. Chem. Phys. 110 10 4703-4709 1999 JA Pople, K Raghavachari, LA Curtiss, PC Redfern, V Rassolov,
The relativistic Dirac-Coulomb-Fock effect on atomization energies J. Chem. Phys. 110 15 7123-7126 1999 GS Kedziora, JA Pople, LA Curtiss, MA Ratner, PC Redfern, V Rassolov,
Towards standard methods for benchmark quality ab initio thermochemistry—W1 and W2 theory J. Chem. Phys. 111 5 1843–1856 1999 G de Oliveira, JML Martin,
The meta GGAZ functional: Thermochemistry with a kinetic energy density dependent exchange-correlation functional J. Chem. Phys. 112 6 2643-2649 2000 C Adamo, GE Scuseria, M Ernzerhof,
Assesment of Gaussian-3 and Density Functional Theories for Enthalpies of Formation of C1-C16 Alkanes J. Phys. Chem. A 104 5850-5854 2000 K Raghavachari, LA Curtiss, P Zapol, PC Redfer,

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