The correlation-consistent composite approach: application to the G3/99 test set.
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Nathan J DeYonker | Nathan J. DeYonker | Scott Yockel | Angela K Wilson | Thomas R Cundari | T. Cundari | N. DeYonker | Adriana Dinescu | Tom Grimes | Adriana Dinescu | Benjamin Mintz | Scott Yockel | Benjamin Mintz | Thomas V. Grimes | A. Wilson
[1] M. Månsson,et al. Enthalpies of combustion and formation of acetonitrile , 1983 .
[2] W. D. Allen,et al. Complete basis set limit studies of conventional and R12 correlation methods: The silicon dicarbide (SiC2) barrier to linearity , 2003 .
[3] L. Curtiss,et al. Gaussian-3 and related methods for accurate thermochemistry , 2002 .
[4] Henry F. Schaefer,et al. In pursuit of the ab initio limit for conformational energy prototypes , 1998 .
[5] B. Ruscic,et al. On the heat of formation of carbonyl fluoride, CF2O , 1996 .
[6] Trygve Helgaker,et al. Basis-set convergence in correlated calculations on Ne, N2, and H2O , 1998 .
[7] Hans-Joachim Werner,et al. Coupled cluster theory for high spin, open shell reference wave functions , 1993 .
[8] S. Ten-no,et al. Quadratic configuration interaction versus coupled-cluster theory: Importance of orbital relaxation phenomena in CuH and CuF , 1997 .
[9] Timothy J. Lee,et al. The atomization energy and proton affinity of NH3. An ab initio calibration study , 1996 .
[10] A. D. McLean,et al. SCF‐LCAO‐MO Wave Function for the 1Σg+ Ground State of C3 , 1962 .
[11] Krishnan Raghavachari,et al. Gaussian‐1 theory of molecular energies for second‐row compounds , 1990 .
[12] D. Dixon,et al. Heats of formation and ionization energies of NHx, x=0–3 , 2001 .
[13] J. Stanton,et al. Ab initio determination of the heat of formation of ketenyl (HCCO) and ethynyl (CCH) radicals , 2005 .
[14] Hess,et al. Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators. , 1986, Physical review. A, General physics.
[15] Krishnan Raghavachari,et al. GAUSSIAN-3 THEORY USING DENSITY FUNCTIONAL GEOMETRIES AND ZERO-POINT ENERGIES , 1999 .
[16] D. Dixon,et al. Coupled Cluster Theory Determination of the Heats of Formation of Combustion-Related Compounds: CO, HCO, CO2, HCO2, HOCO, HC(O)OH, and HC(O)OOH , 2003 .
[17] Hess,et al. Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations. , 1985, Physical review. A, General physics.
[18] David J. Frurip,et al. Theoretical Methods for Computing Enthalpies of Formation of Gaseous Compounds , 2007 .
[19] Angela K. Wilson,et al. Accurate enthalpies of formation of alkali and alkaline earth metal oxides and hydroxides: assessment of the correlation consistent composite approach (ccCA). , 2006, The journal of physical chemistry. A.
[20] Thom H. Dunning,et al. Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon , 1995 .
[21] Krishnan Raghavachari,et al. Gaussian-3 theory using coupled cluster energies , 1999 .
[22] C. W. Bauschlicher,et al. A modification of the Gaussian‐2 approach using density functional theory , 1995 .
[23] L. Curtiss,et al. Gaussian-3 (G3) theory for molecules containing first and second-row atoms , 1998 .
[24] Krishnan Raghavachari,et al. Gaussian-2 theory for molecular energies of first- and second-row compounds , 1991 .
[25] L. Radom,et al. Heats of formation of alkali and alkaline earth oxides and hydroxides: some dramatic failures of the G2 method , 1999 .
[26] D R Yarkony,et al. Modern electronic structure theory , 1995 .
[27] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[28] D. Golden,et al. The thermochemistry of the isomerization of 3-halopropenes (allyl halides) to 1-halopropenes; entropy and enthalpy of formation contribution of the Cd-(H)(X) group , 1973 .
[29] Kirk A. Peterson,et al. Approximating the basis set dependence of coupled cluster calculations: Evaluation of perturbation theory approximations for stable molecules , 2000 .
[30] G. Pilcher,et al. Measurements of heats of combustion by flame calorimetry. Part 8.—Methane, ethane, propane, n-butane and 2-methylpropane , 1972 .
[31] F. Davidson,et al. Heats of Formation of Gaseous Fluoro- and Fluorochloro-Carbons , 1954, Nature.
[32] L. Curtiss,et al. Assessment of Gaussian-3 and density functional theories for a larger experimental test set , 2000 .
[33] Jan M.L. Martin,et al. Assessment of W1 and W2 theories for the computation of electron affinities, ionization potentials, heats of formation, and proton affinities , 2001 .
[34] Jean-Philippe Blaudeau,et al. Extension of Gaussian-2 (G2) theory to molecules containing third-row atoms K and Ca , 1995 .
[35] R. Bartlett,et al. Accurate electrical and spectroscopic properties ofX1Σ+ BeO from coupled-cluster methods , 1995 .
[36] Angela K. Wilson,et al. Effects of Basis Set Choice upon the Atomization Energy of the Second-Row Compounds SO2, CCl, and ClO2 for B3LYP and B3PW91 , 2003 .
[37] T. Dunning,et al. Theoretical estimate of the enthalpy of formation of sulfhydryl radical (HSO) and HSO-SOH isomerization energy , 1993 .
[38] J. Pople,et al. Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements , 2002 .
[39] L. Curtiss,et al. Gaussian‐1 theory: A general procedure for prediction of molecular energies , 1989 .
[40] W. Roth,et al. Resonanzenergie überbrückter [10]Annulene , 1983 .
[41] T. Dunning,et al. The HSO−SOH Isomers Revisited: The Effect of Tight d Functions† , 2004 .
[42] Krishnan Raghavachari,et al. Accurate thermochemistry for larger molecules : gaussian-2 theory with bond separation energies. , 1997 .
[43] J. Cioslowski,et al. A set of standard enthalpies of formation for benchmarking, calibration, and parametrization of electronic structure methods , 2000 .
[44] Trygve Helgaker,et al. Basis-set convergence of correlated calculations on water , 1997 .
[45] E. Kováts,et al. Thermische Eigenschaften von Azulenen , 1955 .
[46] Angela K. Wilson,et al. Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited , 2001 .
[47] John A. Montgomery,et al. A complete basis set model chemistry. V. Extensions to six or more heavy atoms , 1996 .
[48] Nathan J DeYonker,et al. The correlation consistent composite approach (ccCA): an alternative to the Gaussian-n methods. , 2006, The Journal of chemical physics.
[49] Mark S. Gordon,et al. Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements , 1982 .
[50] Krishnan Raghavachari,et al. Gaussian-3 theory using reduced Mo/ller-Plesset order , 1999 .
[51] Jan M. L. Martin,et al. TOWARDS STANDARD METHODS FOR BENCHMARK QUALITY AB INITIO THERMOCHEMISTRY :W1 AND W2 THEORY , 1999, physics/9904038.
[52] J. Pople,et al. Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules , 1972 .
[53] W. D. Allen,et al. Definitive ab initio studies of model SN2 reactions CH(3)X+F- (X=F, Cl, CN, OH, SH, NH(2), PH(2)). , 2003, Chemistry.
[54] A. Wilson,et al. SO3 revisited: Impact of tight d augmented correlation consistent basis sets on atomization energy and structure , 2004 .
[55] Leo Radom,et al. Gaussian‐2 (G2) theory: Reduced basis set requirements , 1996 .
[56] V. P. Kolesov,et al. Thermochemistry of Haloethanes , 1983 .
[57] Peter J. Knowles,et al. On the convergence of the Møller-Plesset perturbation series , 1985 .
[58] Jan M. L. Martin. Ab initio total atomization energies of small molecules — towards the basis set limit , 1996 .
[59] C. Neugebauer,et al. The Heats of Formation of Tetrafiuoroethylene, Tetrafluoromethane and, l, l-Difluoroethylene. , 1956 .
[60] Per Jensen,et al. Computational molecular spectroscopy , 2000, Nature Reviews Methods Primers.
[61] G. A. Petersson,et al. A complete basis set model chemistry. VI. Use of density functional geometries and frequencies , 1999 .
[62] Angela K. Wilson,et al. Benchmark calculations with correlated molecular wave functions. X. Comparison with , 1997 .
[63] G. A. Petersson,et al. A Journey from Generalized Valence Bond Theory to the Full CI Complete Basis Set Limit , 2000 .
[64] James S. Chickos,et al. Enthalpies of Sublimation of Organic and Organometallic Compounds. 1910–2001 , 2002 .
[65] L. Curtiss,et al. Gaussian-3X (G3X) theory : use of improved geometries, zero-point energies, and Hartree-Fock basis sets. , 2001 .
[66] Angela K. Wilson,et al. Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton , 1993 .
[67] Matthew L. Leininger,et al. The standard enthalpy of formation of CH2 , 2003 .
[68] Kirk A. Peterson,et al. Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited , 2002 .
[69] David E. Woon,et al. Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties , 1994 .
[70] G. Ellison,et al. Three methods to measure RH bond energies , 1994 .
[71] Krishnan Raghavachari,et al. Gaussian-2 theory using reduced Moller--Plesset orders , 1993 .
[72] David Feller,et al. Application of systematic sequences of wave functions to the water dimer , 1992 .
[73] Wesley D. Allen,et al. The heat of formation of NCO , 1993 .
[74] J. C. Amphlett,et al. The reaction 2COF2 .far. CO2 + CF4 and the heat of formation of carbonyl fluoride , 1971 .
[75] J. Gillis,et al. Methods in Computational Physics , 1964 .
[76] C. Schwartz,et al. Importance of Angular Correlations between Atomic Electrons , 1962 .
[77] D. Dixon,et al. Predicting the heats of formation of model hydrocarbons up to benzene , 2000 .
[78] L. Curtiss,et al. THE RELATIVISTIC DIRAC-COULOMB-FOCK EFFECT ON ATOMIZATION ENERGIES , 1999 .
[79] L. Curtiss,et al. Heats of formation of alkali metal and alkaline earth metal oxides and hydroxides: Surprisingly demanding targets for high-level ab initio procedures , 2003 .
[80] H. Wartenberg. Die Bildungswärme einiger Fluoride , 1949 .
[81] Robert J. Harrison,et al. Parallel Douglas-Kroll Energy and Gradients in NWChem. Estimating Scalar Relativistic Effects Using Douglas-Kroll Contracted Basis Sets. , 2001 .
[82] Branko Ruscic,et al. Simultaneous Adjustment of Experimentally Based Enthalpies of Formation of CF3X , 1998 .
[83] D. Dixon,et al. Theoretical study of the heats of formation of small silicon-containing compounds , 1999 .
[84] L. Curtiss,et al. EVALUATION OF BOND ENERGIES TO CHEMICAL ACCURACY BY QUANTUM CHEMICAL TECHNIQUES , 1995 .
[85] John A. Montgomery,et al. Calibration and comparison of the Gaussian-2, complete basis set, and density functional methods for computational thermochemistry , 1998 .
[86] D. C. Griffin,et al. Approximate relativistic corrections to atomic radial wave functions , 1976 .
[87] David Feller,et al. The use of systematic sequences of wave functions for estimating the complete basis set, full configuration interaction limit in water , 1993 .
[88] L. Curtiss,et al. Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation , 1997 .
[89] J. Bearden,et al. Atomic energy levels , 1965 .
[90] W. A. Jong,et al. Performance of coupled cluster theory in thermochemical calculations of small halogenated compounds , 2003 .
[91] J. B. Pedley,et al. Thermochemical data of organic compounds , 1986 .
[92] Krishnan Raghavachari,et al. Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities , 1998 .
[93] Werner Kutzelnigg,et al. Rates of convergence of the partial‐wave expansions of atomic correlation energies , 1992 .
[94] Melita L. Morton,et al. IUPAC Critical Evaluation of Thermochemical Properties of Selected Radicals. Part I , 2005 .
[95] Leo Radom,et al. Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors , 1996 .
[96] B. Bohmfalk,et al. Reaction Heats of Organic Halogen Compounds. IV. A High Temperature Calorimeter and the Hydrogenation of Methyl, Ethyl, and Vinyl Chlorides , 1956 .
[97] J. Montgomery,et al. Ab initio calculation of the heats of formation of CF3OH and CF2O , 1994 .
[98] Martin Head-Gordon,et al. Quadratic configuration interaction. A general technique for determining electron correlation energies , 1987 .
[99] Kirk A. Peterson,et al. Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H2→H2+H reaction , 1994 .
[100] T. Dunning,et al. Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions , 1992 .
[101] L. Curtiss,et al. Scalar relativistic effects on energies of molecules containing atoms from hydrogen through argon , 2001 .
[102] Matthew L. Leininger,et al. Is Mo/ller–Plesset perturbation theory a convergent ab initio method? , 2000 .
[103] J. M. Simoes,et al. Transition metal-hydrogen and metal-carbon bond strengths: the keys to catalysis , 1990 .
[104] W. Kutzelnigg,et al. Relativistic Hartree–Fock by means of stationary direct perturbation theory. I. General theory , 1995 .
[105] J. Schiefer,et al. Bildungswärmen von Fluor‐Chlor‐Kohlenstoff‐Verbindungen , 1955 .
[106] Juana Vázquez,et al. HEAT: High accuracy extrapolated ab initio thermochemistry. , 2004, The Journal of chemical physics.
[107] Theresa L Windus,et al. Thermodynamic properties of the C5, C6, and C8 n-alkanes from ab initio electronic structure theory. , 2005, The journal of physical chemistry. A.
[108] Marvin Douglas,et al. Quantum electrodynamical corrections to the fine structure of helium , 1971 .
[109] L. Curtiss,et al. Gaussian-3 theory using scaled energies , 2000 .
[110] D. Dixon,et al. Molecular Structure, Vibrational Frequencies, and Energetics of the HCO, HOCO, and HCO2 Anions , 2003 .
[111] T. Crawford,et al. Sources of error in electronic structure calculations on small chemical systems. , 2006, The Journal of chemical physics.
[112] Angela K. Wilson,et al. Harmonic Vibrational Frequencies: Scaling Factors for HF, B3LYP, and MP2 Methods in Combination with Correlation Consistent Basis Sets , 2004 .
[113] Michael J. Frisch,et al. Theoretical thermochemistry. 1. Heats of formation of neutral AHn molecules (A = Li to Cl) , 1985 .
[114] D. Dixon,et al. Heats of Formation of Simple Perfluorinated Carbon Compounds , 1999 .
[115] Rodney J. Bartlett,et al. COUPLED-CLUSTER THEORY: AN OVERVIEW OF RECENT DEVELOPMENTS , 1995 .
[116] K. Morokuma,et al. Ab initio molecular orbital study of potential energy surface for the NH+NO2 reaction , 1994 .