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Volumn 15, Issue , 2000, Pages 147-211

Theoretical methods for computing enthalpies of formation of gaseous compounds

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EID: 0034422658     PISSN: 10693599     EISSN: None     Source Type: Book Series    
DOI: None     Document Type: Article
Times cited : (77)

References (182)
  • 1
    • 0009647750 scopus 로고
    • High Performance Computing in Computational Chemistry: Methods and Machines
    • K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York
    • R. A. Kendall, R. J. Harrison, R. J. Littlefield, and M. F. Guest, in Reviews in Computational Chemistry; K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1995, Vol. 6, pp. 209-316. High Performance Computing in Computational Chemistry: Methods and Machines.
    • (1995) Reviews in Computational Chemistry , vol.6 , pp. 209-316
    • Kendall, R.A.1    Harrison, R.J.2    Littlefield, R.J.3    Guest, M.F.4
  • 3
    • 0000109748 scopus 로고    scopus 로고
    • Assessment of Gaussian-2 and Density Functional Methods for the Computation of Enthalpies of Formation
    • L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys., 106, 1063 (1997). Assessment of Gaussian-2 and Density Functional Methods for the Computation of Enthalpies of Formation.
    • (1997) J. Chem. Phys. , vol.106 , pp. 1063
    • Curtiss, L.A.1    Raghavachari, K.2    Redfern, P.C.3    Pople, J.A.4
  • 8
    • 0004249259 scopus 로고
    • revised by K. S. Pitzer and L. Brewer, McGraw-Hill, New York
    • G.N. Lewis and M. Randall, Thermodynamics, 2nd ed., revised by K. S. Pitzer and L. Brewer, McGraw-Hill, New York, 1961.
    • (1961) Thermodynamics, 2nd Ed.
    • Lewis, G.N.1    Randall, M.2
  • 9
    • 0011083273 scopus 로고    scopus 로고
    • Harmonic Vibrational Frequencies: An Evaluation of Hartree-Fock, Møller-Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors
    • A. P. Scott and L. Radom, J. Phys. Chem., 100, 16502 (1996). Harmonic Vibrational Frequencies: An Evaluation of Hartree-Fock, Møller-Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors.
    • (1996) J. Phys. Chem. , vol.100 , pp. 16502
    • Scott, A.P.1    Radom, L.2
  • 10
    • 33748409455 scopus 로고    scopus 로고
    • Heats of Formation from G2, G2(MP2), and G2(MP2,SVP) Total Energies
    • A. Nicolaides, A. Rauk, M. N. Glukhovtsev, and L. Radom, J. Phys. Chem., 100, 17460 (1996). Heats of Formation from G2, G2(MP2), and G2(MP2,SVP) Total Energies.
    • (1996) J. Phys. Chem. , vol.100 , pp. 17460
    • Nicolaides, A.1    Rauk, A.2    Glukhovtsev, M.N.3    Radom, L.4
  • 11
    • 5344262769 scopus 로고
    • n Species (A = C to F and Si to Cl); Heats of Formation of Their Cations
    • n Species (A = C to F and Si to Cl); Heats of Formation of Their Cations.
    • (1987) J. Phys. Chem. , vol.91 , pp. 155
    • Pople, J.A.1    Curtiss, L.A.2
  • 13
    • 85050537714 scopus 로고
    • Perspectives on Ab Initio Calculations
    • K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York
    • E. R. Davidson, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1990, Vol. 1, pp. 373-382. Perspectives on Ab Initio Calculations.
    • (1990) Reviews in Computational Chemistry , vol.1 , pp. 373-382
    • Davidson, E.R.1
  • 14
    • 85019709317 scopus 로고
    • Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions
    • K. B. Lipkowirz and D. B. Boyd, Eds., VCH Publishers, New York
    • D. Feller and E. R. Davidson, in Reviews in Computational Chemistry, K. B. Lipkowirz and D. B. Boyd, Eds., VCH Publishers, New York, 1990, Vol. 1, pp. 1-43. Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions.
    • (1990) Reviews in Computational Chemistry , vol.1 , pp. 1-43
    • Feller, D.1    Davidson, E.R.2
  • 15
    • 84962534251 scopus 로고
    • Applications of Post-Hartree-Fock Methods: A Tutorial
    • K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York
    • R. J. Bartlett and J. E Stanton, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1994, Vol. 5, pp. 65-169. Applications of Post-Hartree-Fock Methods: A Tutorial.
    • (1994) Reviews in Computational Chemistry , vol.5 , pp. 65-169
    • Bartlett, R.J.1    Stanton, J.E.2
  • 16
    • 84855334530 scopus 로고    scopus 로고
    • An Introduction to Coupled Cluster Theory for Computational Chemists
    • K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York
    • T. D. Crawford and H. F. Schaefer III, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 2000, Vol. 14, pp. 33-136. An Introduction to Coupled Cluster Theory for Computational Chemists.
    • (2000) Reviews in Computational Chemistry , vol.14 , pp. 33-136
    • Crawford, T.D.1    Schaefer III, H.F.2
  • 18
    • 0034373424 scopus 로고    scopus 로고
    • Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry
    • K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH Publishers, New York
    • F. M. Bickelhaupt and E. J. Baerends, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH Publishers, New York, 2000, Vol. 15, pp. 1-85. Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry.
    • (2000) Reviews in Computational Chemistry , vol.15 , pp. 1-85
    • Bickelhaupt, F.M.1    Baerends, E.J.2
  • 19
    • 85050534684 scopus 로고
    • An Introduction to Density Functional Theory
    • K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York
    • L. J. Bartolotti and K. Flurchick, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1995, Vol. 7, pp. 187-216. An Introduction to Density Functional Theory.
    • (1995) Reviews in Computational Chemistry , vol.7 , pp. 187-216
    • Bartolotti, L.J.1    Flurchick, K.2
  • 20
    • 0030218597 scopus 로고    scopus 로고
    • Density Functional Theory of Electronic Structure
    • W. Kohn, A. D. Becke, and R. G. Parr, J. Phys. Chem., 100, 12974 (1996). Density Functional Theory of Electronic Structure.
    • (1996) J. Phys. Chem. , vol.100 , pp. 12974
    • Kohn, W.1    Becke, A.D.2    Parr, R.G.3
  • 23
    • 0000474420 scopus 로고
    • Semiempirical Molecular Orbital Methods
    • K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York
    • M. C. Zerner, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1991, Vol. 2, pp. 313-365. Semiempirical Molecular Orbital Methods.
    • (1991) Reviews in Computational Chemistry , vol.2 , pp. 313-365
    • Zerner, M.C.1
  • 24
    • 85050528342 scopus 로고
    • Semiempirical Molecular Orbital Methods
    • K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York
    • J. J. P. Stewart, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1990, Vol. 1, pp. 45-81. Semiempirical Molecular Orbital Methods.
    • (1990) Reviews in Computational Chemistry , vol.1 , pp. 45-81
    • Stewart, J.J.P.1
  • 25
    • 0003353250 scopus 로고    scopus 로고
    • Thermochemistry from Semiempirical Molecular Orbital Theory
    • Computational Thermochemistry, K. K. Irikura and D. J. Frurip, Eds., American Chemical Society, Washington, DC
    • W. Theil, in Computational Thermochemistry, K. K. Irikura and D. J. Frurip, Eds., ACS Symposium Series 677, American Chemical Society, Washington, DC, 1998, pp. 142-161. Thermochemistry from Semiempirical Molecular Orbital Theory.
    • (1998) ACS Symposium Series 677 , pp. 142-161
    • Theil, W.1
  • 26
    • 0003353250 scopus 로고    scopus 로고
    • Computational Thermochemistry
    • Computational Thermochemistry, K. K. Irikura and D. J. Frurip, Eds., American Chemical Society, Washington, DC
    • K. K. Irikura and D. J. Frurip, in Computational Thermochemistry, K. K. Irikura and D. J. Frurip, Eds., ACS Symposium Series 677, American Chemical Society, Washington, DC, 1998, pp. 2-19. Computational Thermochemistry.
    • (1998) ACS Symposium Series 677 , pp. 2-19
    • Irikura, K.K.1    Frurip, D.J.2
  • 29
    • 0041401966 scopus 로고
    • Gaussian-2 Theory for Molecular Energies of First- And Second-Row Compounds
    • L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys., 94, 7221 (1991). Gaussian-2 Theory for Molecular Energies of First- and Second-Row Compounds.
    • (1991) J. Chem. Phys. , vol.94 , pp. 7221
    • Curtiss, L.A.1    Raghavachari, K.2    Trucks, G.W.3    Pople, J.A.4
  • 30
    • 22244474611 scopus 로고    scopus 로고
    • Assessment of Gaussian-2 and Density Functional Theories for the Computation of Ionization Potentials and Electron Affinities
    • L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, J. Chem. Phys., 109, 42 (1998). Assessment of Gaussian-2 and Density Functional Theories for the Computation of Ionization Potentials and Electron Affinities.
    • (1998) J. Chem. Phys. , vol.109 , pp. 42
    • Curtiss, L.A.1    Redfern, P.C.2    Raghavachari, K.3    Pople, J.A.4
  • 31
    • 36849099976 scopus 로고
    • Correlation Problem in Atomic and Molecular Systems. Calculation of Wave Function Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods
    • J. Cizek, J. Chem. Phys., 45, 4256 (1966). Correlation Problem in Atomic and Molecular Systems. Calculation of Wave Function Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods.
    • (1966) J. Chem. Phys. , vol.45 , pp. 4256
    • Cizek, J.1
  • 32
    • 84987097935 scopus 로고
    • Electron Correlation Theories and Their Application to the Study of Simple Reaction Potential Surfaces
    • J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem., 14, 561 (1978). Electron Correlation Theories and Their Application to the Study of Simple Reaction Potential Surfaces.
    • (1978) Int. J. Quantum Chem. , vol.14 , pp. 561
    • Pople, J.A.1    Krishnan, R.2    Schlegel, H.B.3    Binkley, J.S.4
  • 33
    • 84987143265 scopus 로고
    • Many-Body Perturbation Theory, Coupled-Pair Many-Electron Theory, and the Importance of Quadruple Excitations for the Correlation Problem
    • R. J. Bartlett and G. D. Purvis, Int. J. Quantum Chem., 14, 561 (1978). Many-Body Perturbation Theory, Coupled-Pair Many-Electron Theory, and the Importance of Quadruple Excitations for the Correlation Problem.
    • (1978) Int. J. Quantum Chem. , vol.14 , pp. 561
    • Bartlett, R.J.1    Purvis, G.D.2
  • 34
    • 0011682081 scopus 로고
    • Quadratic Configuration Interaction. a General Technique for Determining Electron Correlation Energies
    • J. A. Pople, M. Head-Gordon, and K. Raghavachari J. Chem. Phys., 87, 5968 (1987). Quadratic Configuration Interaction. A General Technique for Determining Electron Correlation Energies.
    • (1987) J. Chem. Phys. , vol.87 , pp. 5968
    • Pople, J.A.1    Head-Gordon, M.2    Raghavachari, K.3
  • 35
    • 0000313862 scopus 로고    scopus 로고
    • An Examination of Intrinsic Errors in Electronic Structure Methods Using the Environmental Molecular Sciences Laboratory Computational Results Database and the Gaussian-2 Set
    • D. Feller and K. A. Peterson, J. Chem. Phys., 108, 154 (1998). An Examination of Intrinsic Errors in Electronic Structure Methods Using the Environmental Molecular Sciences Laboratory Computational Results Database and the Gaussian-2 Set.
    • (1998) J. Chem. Phys. , vol.108 , pp. 154
    • Feller, D.1    Peterson, K.A.2
  • 37
    • 36449007957 scopus 로고
    • On the Performance of Correlation Consistent Basis Sets for the Calculation of Total Atomization Energies, Geometries, and Harmonic Frequencies
    • J. M. L. Martin, J. Chem. Phys., 100, 8186 (1994). On the Performance of Correlation Consistent Basis Sets for the Calculation of Total Atomization Energies, Geometries, and Harmonic Frequencies.
    • (1994) J. Chem. Phys. , vol.100 , pp. 8186
    • Martin, J.M.L.1
  • 38
    • 0000123861 scopus 로고    scopus 로고
    • Re-examination of Atomization Energies for the Gaussian-2 Set of Molecules
    • D. Feller and K. A. Peterson, J. Chem. Phys., 110, 8384 (1999). Re-examination of Atomization Energies for the Gaussian-2 Set of Molecules.
    • (1999) J. Chem. Phys. , vol.110 , pp. 8384
    • Feller, D.1    Peterson, K.A.2
  • 40
    • 0000249244 scopus 로고    scopus 로고
    • Heats of Formation of Simple Perfluorinated Carbon Compounds
    • D. A. Dixon, D. Feller, and G. Sandrone, J. Phys. Chem. A, 103, 4744 (1999). Heats of Formation of Simple Perfluorinated Carbon Compounds.
    • (1999) J. Phys. Chem. A , vol.103 , pp. 4744
    • Dixon, D.A.1    Feller, D.2    Sandrone, G.3
  • 41
    • 36449008094 scopus 로고
    • Benchmark Calculations with Correlated Molecular Wave Functions. I. Multireference Configuration Interaction Calculations for the Second Row Diatomic Hydrides
    • D. E. Woon and T. H. Dunning Jr., J. Chem. Phys., 99, 1914 (1993). Benchmark Calculations with Correlated Molecular Wave Functions. I. Multireference Configuration Interaction Calculations for the Second Row Diatomic Hydrides.
    • (1993) J. Chem. Phys. , vol.99 , pp. 1914
    • Woon, D.E.1    Dunning Jr., T.H.2
  • 42
    • 0000561826 scopus 로고
    • Benchmark Calculations with Correlated Molecular Wave Functions. III. Configuration Interaction Calculations on First Row Homonuclear Diatomics
    • K. A. Peterson, R. A. Kendall, and T. H. Dunning Jr., J. Chem. Phys., 99, 9790 (1993). Benchmark Calculations with Correlated Molecular Wave Functions. III. Configuration Interaction Calculations on First Row Homonuclear Diatomics.
    • (1993) J. Chem. Phys. , vol.99 , pp. 9790
    • Peterson, K.A.1    Kendall, R.A.2    Dunning Jr., T.H.3
  • 43
    • 0347007668 scopus 로고
    • Application of Systematic Sequences of Wave Functions to the Water Dimer
    • D. Feller, J. Chem. Phys., 96, 6104 (1992). Application of Systematic Sequences of Wave Functions to the Water Dimer.
    • (1992) J. Chem. Phys. , vol.96 , pp. 6104
    • Feller, D.1
  • 44
    • 33746614482 scopus 로고
    • Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron Through Neon and Hydrogen
    • T. H. Dunning Jr., J. Chem. Phys., 90, 1007 (1989). Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron Through Neon and Hydrogen.
    • (1989) J. Chem. Phys. , vol.90 , pp. 1007
    • Dunning Jr., T.H.1
  • 45
    • 4143095330 scopus 로고
    • Electron Affinities of the First-Row Atoms Revisited. Systematic Basis Sets and Wave Functions
    • R. A. Kendall, T. H. Dunning Jr., and R. J. Harrison, J. Chem. Phys., 96, 6796 (1992). Electron Affinities of the First-Row Atoms Revisited. Systematic Basis Sets and Wave Functions.
    • (1992) J. Chem. Phys. , vol.96 , pp. 6796
    • Kendall, R.A.1    Dunning Jr., T.H.2    Harrison, R.J.3
  • 46
    • 36449006587 scopus 로고
    • Gaussian Basis Sets for Use in Correlated Molecular Calculations. V. Core-Valence Basis Sets for Boron Through Neon
    • D. E. Woon and T. H. Dunning Jr., J. Chem. Phys., 103, 4572 (1995). Gaussian Basis Sets for Use in Correlated Molecular Calculations. V. Core-Valence Basis Sets for Boron Through Neon.
    • (1995) J. Chem. Phys. , vol.103 , pp. 4572
    • Woon, D.E.1    Dunning Jr., T.H.2
  • 47
    • 0000720136 scopus 로고    scopus 로고
    • Calibration Study of Atomization Energies of Small Polyatomics
    • Computational Thermochemistry, K. K. Irikura and D. J. Frurip, Eds., American Chemical Society, Washington, DC
    • J. M. L. Martin, in Computational Thermochemistry, K. K. Irikura and D. J. Frurip, Eds., ACS Symposium Series 677, American Chemical Society, Washington, DC, 1998, pp. 212-236. Calibration Study of Atomization Energies of Small Polyatomics.
    • (1998) ACS Symposium Series 677 , pp. 212-236
    • Martin, J.M.L.1
  • 48
    • 36449007957 scopus 로고
    • On the Performance of Correlation Consistent Basis Sets for the Calculation of Total Atomization Energies, Geometries, and Harmonic Frequencies
    • J. M. L. Martin, J. Chem. Phys., 100, 8186 (1994). On the Performance of Correlation Consistent Basis Sets for the Calculation of Total Atomization Energies, Geometries, and Harmonic Frequencies.
    • (1994) J. Chem. Phys. , vol.100 , pp. 8186
    • Martin, J.M.L.1
  • 49
    • 0030582269 scopus 로고    scopus 로고
    • The Total Atomization Energy and Heat of Formation of HCN(g)
    • J. M. L. Martin, Chem. Phys. Lett., 259, 679 (1996). The Total Atomization Energy and Heat of Formation of HCN(g).
    • (1996) Chem. Phys. Lett. , vol.259 , pp. 679
    • Martin, J.M.L.1
  • 51
    • 0001750657 scopus 로고    scopus 로고
    • Towards Standard Methods for Benchmark Quality Ab Initio Thermochemistry - W1 and W2 Theory
    • J. M. L. Martin and G. de Oliveira, J. Chem. Phys., 111, 1843 (1999). Towards Standard Methods for Benchmark Quality Ab Initio Thermochemistry - W1 and W2 Theory.
    • (1999) J. Chem. Phys. , vol.111 , pp. 1843
    • Martin, J.M.L.1    De Oliveira, G.2
  • 52
    • 5044245898 scopus 로고
    • Infinite Basis Limits in Electronic Structure Theory
    • P. L. Fast, M. L. Sanchez, and D. G. Truhlar, J. Chem. Phys., 111, 2921 (1991). Infinite Basis Limits in Electronic Structure Theory.
    • (1991) J. Chem. Phys. , vol.111 , pp. 2921
    • Fast, P.L.1    Sanchez, M.L.2    Truhlar, D.G.3
  • 53
    • 0000215083 scopus 로고
    • A Complete Basis Set Model Chemistry. IV. An Improved Atomic Pair Natural Orbital Method
    • J. A. Montgomery Jr., J. W. Ochterski, and G. A. Petersson, J. Chem. Phys., 101, 5900 (1994). A Complete Basis Set Model Chemistry. IV. An Improved Atomic Pair Natural Orbital Method.
    • (1994) J. Chem. Phys. , vol.101 , pp. 5900
    • Montgomery Jr., J.A.1    Ochterski, J.W.2    Petersson, G.A.3
  • 54
    • 0001566222 scopus 로고
    • Quantum Mechanical Calculations to Chemical Accuracy
    • C. W. Bauschlicher Jr. and S. R. Langhoff, Science, 254, 394 (1991). Quantum Mechanical Calculations to Chemical Accuracy.
    • (1991) Science , vol.254 , pp. 394
    • Bauschlicher Jr., C.W.1    Langhoff, S.R.2
  • 57
    • 0009356326 scopus 로고
    • Evaluation of Bond Energies to Chemical Accuracy by Quantum Chemical Techniques
    • D. R. Yarkony, Ed., World Scientific Press, Singapore
    • K. Ragavachari and L. A. Curtiss, in Modern Electronic Structure Theory, D. R. Yarkony, Ed., World Scientific Press, Singapore, 1995, pp. 991-1021. Evaluation of Bond Energies to Chemical Accuracy by Quantum Chemical Techniques.
    • (1995) Modern Electronic Structure Theory , pp. 991-1021
    • Ragavachari, K.1    Curtiss, L.A.2
  • 59
    • 0001942398 scopus 로고    scopus 로고
    • G2 Theory
    • P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Scheiner, Eds., Wiley, Chichester
    • L. A. Curtiss and K. Raghavachari, in Encyclopedia of Computational Chemistry, P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Scheiner, Eds., Wiley, Chichester, 1998, pp. 1104-1114. G2 Theory.
    • (1998) Encyclopedia of Computational Chemistry , pp. 1104-1114
    • Curtiss, L.A.1    Raghavachari, K.2
  • 60
    • 0000244584 scopus 로고    scopus 로고
    • Computational Methods for Calculating Accurate Enthalpies of Formation, Ionization Potentials, and Electron Affinities
    • Computational Thermochemistry, K. K. Irikura and D. J. Frurip, Eds., American Chemical Society, Washington, DC
    • L. A. Curtiss and K. Raghavachari in Computational Thermochemistry, K. K. Irikura and D. J. Frurip, Eds., ACS Symposium Series 677, American Chemical Society, Washington, DC, 1998, pp. 176-196. Computational Methods for Calculating Accurate Enthalpies of Formation, Ionization Potentials, and Electron Affinities.
    • (1998) ACS Symposium Series 677 , pp. 176-196
    • Curtiss, L.A.1    Raghavachari, K.2
  • 61
    • 0002239562 scopus 로고    scopus 로고
    • Complete Basis Set Thermochemistry and Kinetics
    • Computational Thermochemistry, K. K. Irikura and D. J. Frurip, Eds., American Chemical Society, Washington, DC
    • G. A. Petersson in Computational Thermochemistry, K. K. Irikura and D. J. Frurip, Eds., ACS Symposium Series 677, American Chemical Society, Washington, DC, 1998, pp. 176-196. Complete Basis Set Thermochemistry and Kinetics.
    • (1998) ACS Symposium Series 677 , pp. 176-196
    • Petersson, G.A.1
  • 62
    • 36449007061 scopus 로고
    • A Complete Basis Set Model Chemistry. III. the Complete Basis Set-Quadratic Configuration Interaction Family of Methods
    • G. A. Petersson, T. G. Tensfeldt, and J. A. Montgomery Jr., J. Chem. Phys., 94, 6091 (1991). A Complete Basis Set Model Chemistry. III. The Complete Basis Set-Quadratic Configuration Interaction Family of Methods.
    • (1991) J. Chem. Phys. , vol.94 , pp. 6091
    • Petersson, G.A.1    Tensfeldt, T.G.2    Montgomery Jr., J.A.3
  • 63
    • 0038269037 scopus 로고    scopus 로고
    • A Complete Basis Set Model Chemistry. V. Extensions to Six or More Heavy Atoms
    • J. W. Ochterski, G. A. Petersson, and J. A. Montgomery Jr., J. Chem. Phys., 104, 2598 (1996). A Complete Basis Set Model Chemistry. V. Extensions to Six or More Heavy Atoms.
    • (1996) J. Chem. Phys. , vol.104 , pp. 2598
    • Ochterski, J.W.1    Petersson, G.A.2    Montgomery Jr., J.A.3
  • 66
    • 0000649832 scopus 로고
    • Contribution of Triple Substitutions to the Electron Correlation Energy in Fourth Order Perturbation Theory
    • R. Krishnan, M. J. Frisch, and J. A. Pople, J. Chem. Phys., 72, 4244 (1980). Contribution of Triple Substitutions to the Electron Correlation Energy in Fourth Order Perturbation Theory.
    • (1980) J. Chem. Phys. , vol.72 , pp. 4244
    • Krishnan, R.1    Frisch, M.J.2    Pople, J.A.3
  • 68
    • 33748545144 scopus 로고
    • Influence of Polarization Functions on Molecular Orbital Hydrogenation Energies
    • P. C. Hariharan and J. A. Pople, Theor. Chim. Acta, 28, 213 (1973). Influence of Polarization Functions on Molecular Orbital Hydrogenation Energies.
    • (1973) Theor. Chim. Acta , vol.28 , pp. 213
    • Hariharan, P.C.1    Pople, J.A.2
  • 69
  • 71
    • 26844534384 scopus 로고
    • Self-Consistent Molecular Orbital Methods. XX. a Basis Set for Correlated Wave Functions
    • R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys., 72, 650 (1980). Self-Consistent Molecular Orbital Methods. XX. A Basis Set for Correlated Wave Functions.
    • (1980) J. Chem. Phys. , vol.72 , pp. 650
    • Krishnan, R.1    Binkley, J.S.2    Seeger, R.3    Pople, J.A.4
  • 72
    • 0141509423 scopus 로고
    • Contracted Gaussian Basis Sets for Molecular Calculations. I. Second Row Atoms, Z = 11-18
    • A. D. McLean and G. S. Chandler, J. Chem. Phys., 72, 5639 (1980). Contracted Gaussian Basis Sets for Molecular Calculations. I. Second Row Atoms, Z = 11-18.
    • (1980) J. Chem. Phys. , vol.72 , pp. 5639
    • McLean, A.D.1    Chandler, G.S.2
  • 73
    • 36549091139 scopus 로고
    • Self-Consistent Molecular Orbital Methods. 25. Supplementary Functions for Gaussian Basis Sets
    • M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys., 80, 3265 (1984) Self-Consistent Molecular Orbital Methods. 25. Supplementary Functions for Gaussian Basis Sets.
    • (1984) J. Chem. Phys. , vol.80 , pp. 3265
    • Frisch, M.J.1    Pople, J.A.2    Binkley, J.S.3
  • 74
    • 84986468715 scopus 로고
    • Efficient Diffuse Function-Augmented Basis Sets for Anion Calculations. III. the 3-21+G Basis Set for First-Row Elements, Lithium to Fluorine
    • T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. v R. Schleyer, J. Comput. Client., 4, 294 (1983). Efficient Diffuse Function-Augmented Basis Sets for Anion Calculations. III. The 3-21+G Basis Set for First-Row Elements, Lithium to Fluorine.
    • (1983) J. Comput. Client. , vol.4 , pp. 294
    • Clark, T.1    Chandrasekhar, J.2    Spitznagel, G.W.3    Schleyer, P.V.R.4
  • 76
    • 36449002507 scopus 로고
    • Gaussian-2 Theory Using Reduced Møller-Plesset Orders
    • L. A. Curtiss, K. Raghavachari, and J. A. Pople, J. Chem. Phys., 98, 1293 (1993). Gaussian-2 Theory Using Reduced Møller-Plesset Orders.
    • (1993) J. Chem. Phys. , vol.98 , pp. 1293
    • Curtiss, L.A.1    Raghavachari, K.2    Pople, J.A.3
  • 78
    • 10544251362 scopus 로고
    • Calculation of Proton Affinities Using the G2(MP2,SVP) Procedure
    • B. J. Smith and L. Radom, J. Phys. Chem., 99, 6468 (1995). Calculation of Proton Affinities Using the G2(MP2,SVP) Procedure.
    • (1995) J. Phys. Chem. , vol.99 , pp. 6468
    • Smith, B.J.1    Radom, L.2
  • 79
    • 36449008977 scopus 로고
    • Gaussian-2 Theory: Use of Higher Level Correlation Methods, Quadratic Configuration Interaction Geometries, and Second-Order Møller-Plesset Zero-Point Energies
    • L. A. Curtiss, K. Raghavachari, and J. A. Pople, J. Chem. Phys., 103, 4192 (1995). Gaussian-2 Theory: Use of Higher Level Correlation Methods, Quadratic Configuration Interaction Geometries, and Second-Order Møller-Plesset Zero-Point Energies.
    • (1995) J. Chem. Phys. , vol.103 , pp. 4192
    • Curtiss, L.A.1    Raghavachari, K.2    Pople, J.A.3
  • 80
    • 0344980861 scopus 로고
    • Fifth Order Møller-Plesset Perturbation Theory: Comparison of Existing Correlation Methods and Implementation of New Methods Correct to Fifth Order
    • K. Raghavachari, J. A. Pople, E. S. Replogle, and M. Head-Gordon, J. Phys. Chem., 94, 5579 (1990). Fifth Order Møller-Plesset Perturbation Theory: Comparison of Existing Correlation Methods and Implementation of New Methods Correct to Fifth Order.
    • (1990) J. Phys. Chem. , vol.94 , pp. 5579
    • Raghavachari, K.1    Pople, J.A.2    Replogle, E.S.3    Head-Gordon, M.4
  • 82
    • 33748614674 scopus 로고
    • A Modification of the Gaussian-2 Approach Using Density Functional Theory
    • C. W. Bauschlicher and H. Partridge, J. Chem. Phys., 103, 1788 (1995). A Modification of the Gaussian-2 Approach Using Density Functional Theory.
    • (1995) J. Chem. Phys. , vol.103 , pp. 1788
    • Bauschlicher, C.W.1    Partridge, H.2
  • 84
    • 36449008175 scopus 로고
    • Modification of the GAUSSIAN-2 Theoretical Model: The Use of Coupled-Cluster Energies, Density-Functional Geometries, and Frequencies
    • A. M. Mebel, K. Morokuma, and M. C. Lin, J. Chem. Phys., 103, 7414 (1995). Modification of the GAUSSIAN-2 Theoretical Model: The Use of Coupled-Cluster Energies, Density-Functional Geometries, and Frequencies.
    • (1995) J. Chem. Phys. , vol.103 , pp. 7414
    • Mebel, A.M.1    Morokuma, K.2    Lin, M.C.3
  • 85
    • 0031560545 scopus 로고    scopus 로고
    • IMOMO(G2MS): A New High-Level G2-Like Method for Large Molecules and Its Applications to Diels-Alder Reactions
    • R. D. J. Froese, S. Humbel, M. Svensson, and K. Morokuma, J. Phys. Chem. A, 101, 227 (1997). IMOMO(G2MS): A New High-Level G2-Like Method for Large Molecules and Its Applications to Diels-Alder Reactions.
    • (1997) J. Phys. Chem. A , vol.101 , pp. 227
    • Froese, R.D.J.1    Humbel, S.2    Svensson, M.3    Morokuma, K.4
  • 86
    • 0033449808 scopus 로고    scopus 로고
    • Calculations on Open-Shell Molecules: A Beginner's Guide
    • K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York
    • T. Bally and W. T. Borden, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1999, Vol. 13, pp. 1-97. Calculations on Open-Shell Molecules: A Beginner's Guide.
    • (1999) Reviews in Computational Chemistry , vol.13 , pp. 1-97
    • Bally, T.1    Borden, W.T.2
  • 87
    • 36449004988 scopus 로고
    • Transition-State Structures and Energetics Using Gaussian-2 Theory
    • J. L. Durant and C. M. Rohlfing, J. Chem. Phys., 98, 8031 (1993). Transition-State Structures and Energetics Using Gaussian-2 Theory.
    • (1993) J. Chem. Phys. , vol.98 , pp. 8031
    • Durant, J.L.1    Rohlfing, C.M.2
  • 88
  • 89
    • 84934460107 scopus 로고
    • Compact Contracted Basis Sets for Ga-Kr
    • R. C. Binning Jr. and L. A. Curtiss, J. Compnt. Chem., 11, 1206 (1990). Compact Contracted Basis Sets for Ga-Kr.
    • (1990) J. Compnt. Chem. , vol.11 , pp. 1206
    • Binning Jr., R.C.1    Curtiss, L.A.2
  • 90
    • 84987104396 scopus 로고
    • A Contracted Bromine Basis Set for Use in Calculation of Molecular Energies
    • L. A. Curtiss and R. C. Binning Jr., Int J. Quantum Chem., 40, 781 (1991). A Contracted Bromine Basis Set for Use in Calculation of Molecular Energies.
    • (1991) Int J. Quantum Chem. , vol.40 , pp. 781
    • Curtiss, L.A.1    Binning Jr., R.C.2
  • 91
    • 0000865083 scopus 로고    scopus 로고
    • Optimized Gaussian Basis Sets for Use with Relativistic Effective (Core) Potentials: K, Ca, Ga-Kr
    • J.-P. Blaudeau and L. A. Curtiss, Int. J. Quantum Chem., 60, 943 (1997). Optimized Gaussian Basis Sets for Use with Relativistic Effective (Core) Potentials: K, Ca, Ga-Kr.
    • (1997) Int. J. Quantum Chem. , vol.60 , pp. 943
    • Blaudeau, J.-P.1    Curtiss, L.A.2
  • 92
    • 0000796510 scopus 로고    scopus 로고
    • Gallium Compounds, a Possible Problem for G2 Approaches
    • C. W. Bauschlicher, C. F. Melius, and M. D. Allendorf, J. Chem. Phys., 110, 1879 (1999). Gallium Compounds, a Possible Problem for G2 Approaches.
    • (1999) J. Chem. Phys. , vol.110 , pp. 1879
    • Bauschlicher, C.W.1    Melius, C.F.2    Allendorf, M.D.3
  • 93
    • 0000967637 scopus 로고    scopus 로고
    • Gaussian-2 (G2) Theory for Third-Row Elements: A Systematic Study of the Effect of the 3d Orbitals
    • B. J. Duke and L. Radom, J. Chem. Phys., 109, 3352 (1998). Gaussian-2 (G2) Theory for Third-Row Elements: A Systematic Study of the Effect of the 3d Orbitals.
    • (1998) J. Chem. Phys. , vol.109 , pp. 3352
    • Duke, B.J.1    Radom, L.2
  • 94
    • 0001689196 scopus 로고    scopus 로고
    • Extension of Gaussian-2 (G2) Theory to Molecules Containing Third-Row Atoms K and Ca
    • J.-P. Blaudeau, M. P. McGrath, L. A. Curtiss, and L. Radom, J. Chem. Phys., 107, 5016 (1997). Extension of Gaussian-2 (G2) Theory to Molecules Containing Third-Row Atoms K and Ca.
    • (1997) J. Chem. Phys. , vol.107 , pp. 5016
    • Blaudeau, J.-P.1    McGrath, M.P.2    Curtiss, L.A.3    Radom, L.4
  • 95
    • 0031274811 scopus 로고    scopus 로고
    • Assessment of Modified GAUSSIAN-2 (G2) and Density Functional Theories for Molecules Containing Third-Row Atoms Ga-Kr
    • P. C. Redfern, L. A. Curtiss, and J.-P. Blaudeau, J. Phys. Chem., 101, 8701 (1997). Assessment of Modified GAUSSIAN-2 (G2) and Density Functional Theories for Molecules Containing Third-Row Atoms Ga-Kr.
    • (1997) J. Phys. Chem. , vol.101 , pp. 8701
    • Redfern, P.C.1    Curtiss, L.A.2    Blaudeau, J.-P.3
  • 98
    • 0000543185 scopus 로고    scopus 로고
    • Gaussian-3 Theory Using Density Functional Geometries and Zero-Point Energies
    • A. G. Baboul, L. A. Curtiss, P. C. Redfern, and K. Raghavachari, J. Chem. Phys., 110, 7650 (1999). Gaussian-3 Theory Using Density Functional Geometries and Zero-Point Energies.
    • (1999) J. Chem. Phys. , vol.110 , pp. 7650
    • Baboul, A.G.1    Curtiss, L.A.2    Redfern, P.C.3    Raghavachari, K.4
  • 100
    • 19644376133 scopus 로고    scopus 로고
    • http://chemistry.anl.gov/compmat/comptherm.htm.
  • 101
    • 0000340764 scopus 로고    scopus 로고
    • A Complete Basis Set Model Chemistry. VI. Use of Density Functional Geometries and Frequencies
    • J. A. Montgomery Jr., M. J. Frisch, J. W. Ochterski, and G. A. Petersson, J. Chem. Phys., 110, 1 (1999). A Complete Basis Set Model Chemistry. VI. Use of Density Functional Geometries and Frequencies.
    • (1999) J. Chem. Phys. , vol.110 , pp. 1
    • Montgomery Jr., J.A.1    Frisch, M.J.2    Ochterski, J.W.3    Petersson, G.A.4
  • 102
    • 0000028487 scopus 로고    scopus 로고
    • An Assessment of Theoretical Procedures for the Calculation of Reliable Free Radical Thermochemistry: A Recommended New Procedure
    • P. M. Mayer, C. J. Parkinson, D. M. Smith, and L. Radom, J. Chem. Phys., 108, 604 (1998). An Assessment of Theoretical Procedures for the Calculation of Reliable Free Radical Thermochemistry: A Recommended New Procedure.
    • (1998) J. Chem. Phys. , vol.108 , pp. 604
    • Mayer, P.M.1    Parkinson, C.J.2    Smith, D.M.3    Radom, L.4
  • 103
    • 33645921572 scopus 로고
    • A New Semi-Empirical Method of Correcting Large-Scale Configuration Interaction Calculations for Incomplete Dynamic Correlation of Electrons
    • F. B. Brown and D. G. Truhlar, Chem. Phys. Lett., 117, 307 (1985). A New Semi-Empirical Method of Correcting Large-Scale Configuration Interaction Calculations for Incomplete Dynamic Correlation of Electrons.
    • (1985) Chem. Phys. Lett. , vol.117 , pp. 307
    • Brown, F.B.1    Truhlar, D.G.2
  • 104
    • 33845376173 scopus 로고
    • Scaling All Correlation Energy in Perturbation Theory Calculations of Bond Energies and Barrier Heights
    • M. S. Gordon and D. G. Truhlar, J. Am. Chem. Soc., 108, 5412 (1986). Scaling All Correlation Energy in Perturbation Theory Calculations of Bond Energies and Barrier Heights.
    • (1986) J. Am. Chem. Soc. , vol.108 , pp. 5412
    • Gordon, M.S.1    Truhlar, D.G.2
  • 105
    • 84987080889 scopus 로고
    • Correlation Balance in Basis Sets for Electronic Structure Calculations
    • M. S. Gordon and D. G. Truhlar, Int. J. Quantum Chem., 31, 81 (1987). Correlation Balance in Basis Sets for Electronic Structure Calculations.
    • (1987) Int. J. Quantum Chem. , vol.31 , pp. 81
    • Gordon, M.S.1    Truhlar, D.G.2
  • 106
    • 0001372389 scopus 로고
    • Parameters for Scaling the Correlation Energy of the Bonds Silicon-Hydrogen, Phosphorus-Hydrogen, Sulfur-Hydrogen, and Chlorine-Hydrogen and Application to the Reaction of Silyl Radical with Silane
    • M. S. Gordon, K. A. Nguyen, and D. G. Truhlar, J. Phys. Chem., 93, 7356 (1989). Parameters for Scaling the Correlation Energy of the Bonds Silicon-Hydrogen, Phosphorus-Hydrogen, Sulfur-Hydrogen, and Chlorine-Hydrogen and Application to the Reaction of Silyl Radical with Silane.
    • (1989) J. Phys. Chem. , vol.93 , pp. 7356
    • Gordon, M.S.1    Nguyen, K.A.2    Truhlar, D.G.3
  • 107
    • 0003003563 scopus 로고
    • PCI-X, a Parametrized Correlation Method Containing a Single Adjustable Parameter X
    • P. E. M. Siegbahn, R. A. M. Blomberg, and M. Svensson, Chem. Phys. Lett., 223, 35 (1994). PCI-X, a Parametrized Correlation Method Containing a Single Adjustable Parameter X.
    • (1994) Chem. Phys. Lett. , vol.223 , pp. 35
    • Siegbahn, P.E.M.1    Blomberg, R.A.M.2    Svensson, M.3
  • 108
    • 36449009318 scopus 로고
    • First Row Benchmark Tests of the Parametrized Configuration Interaction with Parameter X (PCI-X) Scheme
    • P. E. M. Siegbahn, R. A. M. Blomberg, and M. Svensson, J. Chem. Phys., 102, 5377 (1995). First Row Benchmark Tests of the Parametrized Configuration Interaction with Parameter X (PCI-X) Scheme.
    • (1995) J. Chem. Phys. , vol.102 , pp. 5377
    • Siegbahn, P.E.M.1    Blomberg, R.A.M.2    Svensson, M.3
  • 109
    • 0000837297 scopus 로고    scopus 로고
    • Comparisons of Results from Parametrized Configuration Interaction (PCI-80) and from Hybrid Density Functional Theory with Experiments for First Row Transition Metal Compounds
    • M. R. A. Blomberg, P. E. M. Siegbahn, and M. Svensson, J. Chem. Phys., 104, 9546 (1996). Comparisons of Results from Parametrized Configuration Interaction (PCI-80) and from Hybrid Density Functional Theory with Experiments for First Row Transition Metal Compounds.
    • (1996) J. Chem. Phys. , vol.104 , pp. 9546
    • Blomberg, M.R.A.1    Siegbahn, P.E.M.2    Svensson, M.3
  • 110
    • 21344458504 scopus 로고    scopus 로고
    • Electronic Structure Calculations for Molecules Containing Transition Metals
    • I. Prigogine and S. A. Rice, Eds., Wiley, New York
    • P. E. M. Siegbahn, in Advances in Chemical Physics, I. Prigogine and S. A. Rice, Eds., Wiley, New York, 1996, Vol. 93, pp. 333-387. Electronic Structure Calculations for Molecules Containing Transition Metals.
    • (1996) Advances in Chemical Physics , vol.93 , pp. 333-387
    • Siegbahn, P.E.M.1
  • 113
    • 0001317989 scopus 로고    scopus 로고
    • Multi-Coefficient Gaussian-3 Method for Calculating Potential Energy Surfaces
    • P. L. Fast, M. L. Sanchez, and D. G. Truhiar, Chem. Phys. Lett., 306, 407 (1999). Multi-Coefficient Gaussian-3 Method for Calculating Potential Energy Surfaces.
    • (1999) Chem. Phys. Lett. , vol.306 , pp. 407
    • Fast, P.L.1    Sanchez, M.L.2    Truhiar, D.G.3
  • 114
    • 0000237719 scopus 로고    scopus 로고
    • The Gaussian-2 Method with Proper Dissociation, Improved Accuracy, and Less Cost
    • P. L. Fast, M. L. Sanchez, J. C. Corchado, and D. G. Truhiar, J. Chem. Phys., 110, 11679 (1999). The Gaussian-2 Method with Proper Dissociation, Improved Accuracy, and Less Cost.
    • (1999) J. Chem. Phys. , vol.110 , pp. 11679
    • Fast, P.L.1    Sanchez, M.L.2    Corchado, J.C.3    Truhiar, D.G.4
  • 115
    • 0038111645 scopus 로고    scopus 로고
    • Bond Additivity Correction of Ab Initio Computations for Accurate Prediction of Thermochemistry
    • Computational Thermochemistry, K. K. Irikura and D. J. Frurip, Eds., American Chemical Society, Washington, DC
    • M. R. Zachariah and C. F. Melius, in Computational Thermochemistry, K. K. Irikura and D. J. Frurip, Eds., ACS Symposium Series 677, American Chemical Society, Washington, DC, 1998, pp. 162-175. Bond Additivity Correction of Ab Initio Computations for Accurate Prediction of Thermochemistry.
    • (1998) ACS Symposium Series 677 , pp. 162-175
    • Zachariah, M.R.1    Melius, C.F.2
  • 117
    • 0000646160 scopus 로고
    • Theoretical Study of the Thermochemistry of Molecules in the Si-O-H System
    • M. D. Allendorf, C. F. Melius, P. Ho, and M. R. Zachariah, J. Phys. Chem., 99, 15285 (1995). Theoretical Study of the Thermochemistry of Molecules in the Si-O-H System.
    • (1995) J. Phys. Chem. , vol.99 , pp. 15285
    • Allendorf, M.D.1    Melius, C.F.2    Ho, P.3    Zachariah, M.R.4
  • 119
    • 1642520510 scopus 로고
    • Molecular Orbital Theory of the Electronic Structure of Organic Compounds. V. Molecular Theory of Bond Separation
    • W. J. Hehre, R. Ditchfield, L. Radom, and J. A. Pople, J. Am. Chem. Soc., 92, 4796 (1970). Molecular Orbital Theory of the Electronic Structure of Organic Compounds. V. Molecular Theory of Bond Separation.
    • (1970) J. Am. Chem. Soc. , vol.92 , pp. 4796
    • Hehre, W.J.1    Ditchfield, R.2    Radom, L.3    Pople, J.A.4
  • 120
    • 0001608839 scopus 로고    scopus 로고
    • An Evaluation of the Performance of G2, G2(MP2) and G2(MP2,SVP) Theories for Heats of Formation and Heats of Reaction in the Case of "Large" Hydrocarbons
    • A. Nicolaides and L. Radom, Mol. Phys., 88, 759 (1996). An Evaluation of the Performance of G2, G2(MP2) and G2(MP2,SVP) Theories for Heats of Formation and Heats of Reaction in the Case of "Large" Hydrocarbons.
    • (1996) Mol. Phys. , vol.88 , pp. 759
    • Nicolaides, A.1    Radom, L.2
  • 121
    • 0000026723 scopus 로고    scopus 로고
    • Accurate Thermochemistry for Larger Molecules: Gaussian-2 Theory with Bond Separation Energies
    • K. Raghavachari, B. B. Stefanov, and L. A. Curtiss, J. Chem. Phys., 106, 6764 (1997). Accurate Thermochemistry for Larger Molecules: Gaussian-2 Theory with Bond Separation Energies.
    • (1997) J. Chem. Phys. , vol.106 , pp. 6764
    • Raghavachari, K.1    Stefanov, B.B.2    Curtiss, L.A.3
  • 122
    • 0000645065 scopus 로고    scopus 로고
    • Accurate Density Functional Thermochemistry for Larger Molecules
    • K. Raghavachari, B. B. Stefanov, and L. A. Curtiss, Mol. Phys., 91, 555 (1997). Accurate Density Functional Thermochemistry for Larger Molecules.
    • (1997) Mol. Phys. , vol.91 , pp. 555
    • Raghavachari, K.1    Stefanov, B.B.2    Curtiss, L.A.3
  • 123
    • 0032558947 scopus 로고    scopus 로고
    • Calibration and Comparison of the Gaussian-2, Complete Basis Set, and Density Functional Methods for Computational Thermochemistry
    • G. A. Petersson, D. K. Malick, W. G. Wilson, J. W. Ochrerski, J. A. Montgomery Jr., and M. J. Frisch, J. Chem. Phys., 109, 10570 (1998). Calibration and Comparison of the Gaussian-2, Complete Basis Set, and Density Functional Methods for Computational Thermochemistry.
    • (1998) J. Chem. Phys. , vol.109 , pp. 10570
    • Petersson, G.A.1    Malick, D.K.2    Wilson, W.G.3    Ochrerski, J.W.4    Montgomery Jr., J.A.5    Frisch, M.J.6
  • 124
    • 0001067875 scopus 로고    scopus 로고
    • Calculation of Atomization Energies by a Multiconfigurational Localized Perturbation Theory: Application for Closed-Shell Cases
    • B. D. Dunietz, R. B. Murphy, and R. A. Friesner, J. Chem. Phys., 110, 1921 (1999). Calculation of Atomization Energies by a Multiconfigurational Localized Perturbation Theory: Application for Closed-Shell Cases.
    • (1999) J. Chem. Phys. , vol.110 , pp. 1921
    • Dunietz, B.D.1    Murphy, R.B.2    Friesner, R.A.3
  • 125
    • 0042113153 scopus 로고
    • Self-Consistent Equations Including Exchange and Correlation Effects
    • W. Kohn and L. J. Sham, Phys. Rev., 140, A1133 (1965). Self-Consistent Equations Including Exchange and Correlation Effects.
    • (1965) Phys. Rev. , vol.140
    • Kohn, W.1    Sham, L.J.2
  • 127
    • 0000216001 scopus 로고
    • Accurate Spin-Dependent Electron Liquid Correlation Energies for Local Spin Density Calculations: A Critical Analysis
    • S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys., 58, 1200 (1980). Accurate Spin-Dependent Electron Liquid Correlation Energies for Local Spin Density Calculations: A Critical Analysis.
    • (1980) Can. J. Phys. , vol.58 , pp. 1200
    • Vosko, S.H.1    Wilk, L.2    Nusair, M.3
  • 128
    • 4243553426 scopus 로고
    • Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior
    • A. D. Becke, Phys. Rev., A38, 3098 (1988). Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior.
    • (1988) Phys. Rev. , vol.A38 , pp. 3098
    • Becke, A.D.1
  • 129
    • 33645898818 scopus 로고
    • Accurate and Simple Analytic Representation of the Electron-Gas Correlation Energy
    • J. P. Perdew and Y. Wang, Phys. Rev., B45, 13244 (1992). Accurate and Simple Analytic Representation of the Electron-Gas Correlation Energy.
    • (1992) Phys. Rev. , vol.B45 , pp. 13244
    • Perdew, J.P.1    Wang, Y.2
  • 130
    • 5944261746 scopus 로고
    • Density-Functional Approximation for the Correlation Energy of the Inhomogeneous Electron Gas
    • Erratum. Phys. Rev., B34, 7406 (1986)
    • J. P. Perdew, Phys. Rev., B33, 8822 (1986). Density-Functional Approximation for the Correlation Energy of the Inhomogeneous Electron Gas. Erratum. Phys. Rev., B34, 7406 (1986).
    • (1986) Phys. Rev. , vol.B33 , pp. 8822
    • Perdew, J.P.1
  • 132
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density
    • C. Lee, C. Yang, and R. G. Parr, Phys. Rev., B37, 785 (1988). Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density.
    • (1988) Phys. Rev. , vol.B37 , pp. 785
    • Lee, C.1    Yang, C.2    Parr, R.G.3
  • 133
    • 0000189651 scopus 로고
    • Density-Functional Thermochemistry. III. the Role of Exact Exchange
    • A. D. Becke, J. Chem. Phys., 98, 5648 (1993). Density-Functional Thermochemistry. III. The Role of Exact Exchange.
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 134
    • 33751157732 scopus 로고
    • Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
    • P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem., 98, 11623 (1994). Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields.
    • (1994) J. Phys. Chem. , vol.98 , pp. 11623
    • Stephens, P.J.1    Devlin, F.J.2    Chabalowski, C.F.3    Frisch, M.J.4
  • 135
    • 3342922190 scopus 로고
    • Density-Functional Gaussian-Type-Orbital Approach to Molecular Geometries, Vibrations, and Reaction Energies
    • J. Andzelm and E. Wimmer, J. Chem. Phys., 96, 1280 (1992). Density-Functional Gaussian-Type-Orbital Approach to Molecular Geometries, Vibrations, and Reaction Energies.
    • (1992) J. Chem. Phys. , vol.96 , pp. 1280
    • Andzelm, J.1    Wimmer, E.2
  • 136
    • 16444375810 scopus 로고
    • The Performance of a Family of Density-Functional Methods
    • B. G. Johnson, P. M. W. Gill, and J. A. Pople, J. Chem. Phys., 98, 5612 (1993). The Performance of a Family of Density-Functional Methods.
    • (1993) J. Chem. Phys. , vol.98 , pp. 5612
    • Johnson, B.G.1    Gill, P.M.W.2    Pople, J.A.3
  • 137
    • 22244435668 scopus 로고    scopus 로고
    • Calculated Gas-Phase Acidities Using Density Functional Theory: Is It Reliable?
    • G. N. Merrill and S. R. Kass, J. Phys. Chem., 100, 17465 (1996). Calculated Gas-Phase Acidities Using Density Functional Theory: Is It Reliable?
    • (1996) J. Phys. Chem. , vol.100 , pp. 17465
    • Merrill, G.N.1    Kass, S.R.2
  • 138
    • 58149324166 scopus 로고
    • A Comparison of the Accuracy of Different Functionals
    • C. W. Bauschlicher, Chem. Phys. Lett., 246, 40 (1995). A Comparison of the Accuracy of Different Functionals.
    • (1995) Chem. Phys. Lett. , vol.246 , pp. 40
    • Bauschlicher, C.W.1
  • 139
    • 4243447021 scopus 로고
    • An Evaluation of the Performance of Density Functional Theory, MP2, MP4, F4, G2(MP2) and G2 Procedures in Predicting Gas-Phase Proton Affinities
    • B. J. Smith and L. Radom, Chem. Phys. Lett., 231, 345 (1994). An Evaluation of the Performance of Density Functional Theory, MP2, MP4, F4, G2(MP2) and G2 Procedures in Predicting Gas-Phase Proton Affinities.
    • (1994) Chem. Phys. Lett. , vol.231 , pp. 345
    • Smith, B.J.1    Radom, L.2
  • 140
    • 0000704744 scopus 로고    scopus 로고
    • Optimized Density Functionals from the Extended G2 Test Set
    • H. L. Schmider and A. D Becke, J. Chem. Phys., 108, 9624 (1998). Optimized Density Functionals from the Extended G2 Test Set.
    • (1998) J. Chem. Phys. , vol.108 , pp. 9624
    • Schmider, H.L.1    Becke, A.D.2
  • 141
    • 0005249899 scopus 로고    scopus 로고
    • Density Functionals from the Extended G2 Test Set: Second-Order Gradient Corrections
    • H. L. Schmider and A. D Becke, J. Chem. Phys., 109, 8188 (1998). Density Functionals from the Extended G2 Test Set: Second-Order Gradient Corrections.
    • (1998) J. Chem. Phys. , vol.109 , pp. 8188
    • Schmider, H.L.1    Becke, A.D.2
  • 142
    • 4243943295 scopus 로고    scopus 로고
    • Generalized Gradient Approximation Made Simple
    • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996). Generalized Gradient Approximation Made Simple.
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 143
    • 0000284436 scopus 로고    scopus 로고
    • Assessment of the Perdew-Burke-Ernzerhof Exchange-Correlation Functional
    • M. Ernzerhof and G. Scuseria, J. Chem. Phys., 110, 5029 (1999). Assessment of the Perdew-Burke-Ernzerhof Exchange-Correlation Functional.
    • (1999) J. Chem. Phys. , vol.110 , pp. 5029
    • Ernzerhof, M.1    Scuseria, G.2
  • 144
    • 0041920499 scopus 로고    scopus 로고
    • A Novel Form for the Exchange-Correlation Energy Functional
    • T. van Voorhis and G. E. Scuseria, J. Chem. Phys., 109, 400 (1998). A Novel Form for the Exchange-Correlation Energy Functional.
    • (1998) J. Chem. Phys. , vol.109 , pp. 400
    • Van Voorhis, T.1    Scuseria, G.E.2
  • 145
    • 0000632974 scopus 로고    scopus 로고
    • A New Gradient-Corrected Exchange-Correlation Density Functional
    • M. Filatov and W. Thiel, Mol. Phys., 91, 847 (1997). A New Gradient-Corrected Exchange-Correlation Density Functional.
    • (1997) Mol. Phys. , vol.91 , pp. 847
    • Filatov, M.1    Thiel, W.2
  • 146
    • 0000623613 scopus 로고    scopus 로고
    • Exchange-Correlation Density Functional Beyond the Gradient Approximation
    • M. Filatov and W. Thiel, Phys. Rev., A57, 189 (1998). Exchange-Correlation Density Functional Beyond the Gradient Approximation.
    • (1998) Phys. Rev. , vol.A57 , pp. 189
    • Filatov, M.1    Thiel, W.2
  • 148
    • 0000849422 scopus 로고    scopus 로고
    • Novel Density Functional Methodology for the Computation of Accurate Electronic and Thermodynamic Properties of Molecular Systems and Improved Long-Range Behavior
    • A. Kafafi, J. Phys. Chem. A, 102, 10404 (1998). Novel Density Functional Methodology for the Computation of Accurate Electronic and Thermodynamic Properties of Molecular Systems and Improved Long-Range Behavior.
    • (1998) J. Phys. Chem. A , vol.102 , pp. 10404
    • Kafafi, A.1
  • 149
    • 0000174662 scopus 로고    scopus 로고
    • A Simple Coupling Scheme between Hartree-Fock and Local Spin-Density Functional Theories
    • A. Kafafi and E. R. H. El-Gharkawy, J. Phys. Chem. A, 102, 3202 (1998). A Simple Coupling Scheme Between Hartree-Fock and Local Spin-Density Functional Theories.
    • (1998) J. Phys. Chem. A , vol.102 , pp. 3202
    • Kafafi, A.1    El-Gharkawy, E.R.H.2
  • 151
    • 0040323749 scopus 로고
    • Ground States of Molecules. XXV. MINDO/3. Improved Version of the MINDO Semiempirical SCF-MO Method
    • R. C. Bingham, M. J. S. Dewar, and D. H. Lo, J. Am. Chem. Soc., 97, 1285 (1975). Ground States of Molecules. XXV. MINDO/3. Improved Version of the MINDO Semiempirical SCF-MO Method.
    • (1975) J. Am. Chem. Soc. , vol.97 , pp. 1285
    • Bingham, R.C.1    Dewar, M.J.S.2    Lo, D.H.3
  • 152
    • 24444468650 scopus 로고
    • Ground States of Molecules. 38. the MNDO Method. Approximations and Parameters
    • M. J. S. Dewar and W. Thiel, J. Am. Chem. Soc., 99, 4899 (1977). Ground States of Molecules. 38. The MNDO Method. Approximations and Parameters.
    • (1977) J. Am. Chem. Soc. , vol.99 , pp. 4899
    • Dewar, M.J.S.1    Thiel, W.2
  • 153
    • 0842341771 scopus 로고
    • Development and Use of Quantum Mechanical Molecular Models. 76. AM1: A New General Purpose Quantum Mechanical Molecular Model
    • M. J. S. Dewar, E. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc., 107, 3902 (1985). Development and Use of Quantum Mechanical Molecular Models. 76. AM1: A New General Purpose Quantum Mechanical Molecular Model.
    • (1985) J. Am. Chem. Soc. , vol.107 , pp. 3902
    • Dewar, M.J.S.1    Zoebisch, E.2    Healy, E.F.3    Stewart, J.J.P.4
  • 154
    • 84988129057 scopus 로고
    • Optimization of Parameters for Semiempirical Methods. I. Method
    • J. J. P. Stewart, J. Comput. Chem., 10, 209 (1989) Optimization of Parameters for Semiempirical Methods. I. Method.
    • (1989) J. Comput. Chem. , vol.10 , pp. 209
    • Stewart, J.J.P.1
  • 155
    • 84988073214 scopus 로고
    • Optimization of Parameters for Semiempirical Methods. II. Applications
    • J. J. P. Stewart, J. Comput. Chem., Ibid., 10, 221 (1989). Optimization of Parameters for Semiempirical Methods. II. Applications.
    • (1989) J. Comput. Chem. , vol.10 , pp. 221
    • Stewart, J.J.P.1
  • 156
    • 0038762283 scopus 로고    scopus 로고
    • Extension of MNDO to d Orbitals: Parameters and Results for the Second-Row Elements and for the Zinc Group
    • W. Thiel and A. A. Voityuk, J. Phys. Chem., 100, 616 (1996). Extension of MNDO to d Orbitals: Parameters and Results for the Second-Row Elements and for the Zinc Group.
    • (1996) J. Phys. Chem. , vol.100 , pp. 616
    • Thiel, W.1    Voityuk, A.A.2
  • 157
    • 21344445134 scopus 로고    scopus 로고
    • Perspectives on Semiempirical Molecular Orbital Theory
    • W. Thiel, Adv. Chem. Phys., 93, 703 (1996). Perspectives on Semiempirical Molecular Orbital Theory.
    • (1996) Adv. Chem. Phys. , vol.93 , pp. 703
    • Thiel, W.1
  • 158
    • 0027223591 scopus 로고
    • SAM1; the First of a New Series of General Purpose Quantum Mechanical Molecular Models
    • M. J. S. Dewar, C. Jie, and J. Yu, Tetrahedron, 49, 5003 (1993). SAM1; the First of a New Series of General Purpose Quantum Mechanical Molecular Models.
    • (1993) Tetrahedron , vol.49 , pp. 5003
    • Dewar, M.J.S.1    Jie, C.2    Yu, J.3
  • 159
    • 0028089033 scopus 로고
    • Addendum to SAM1 Results Previously Published
    • A. J. Holder, R. D. Dennington, and C. Jie, Tetrahedron, 50, 627 (1994). Addendum to SAM1 Results Previously Published.
    • (1994) Tetrahedron , vol.50 , pp. 627
    • Holder, A.J.1    Dennington, R.D.2    Jie, C.3
  • 160
    • 0346138093 scopus 로고
    • Reference Energies in Semiempirical Parametrizations
    • W. J. Thiel and M. G. Hicks, J. Comput. Chem., 7, 213 (1986). Reference Energies in Semiempirical Parametrizations.
    • (1986) J. Comput. Chem. , vol.7 , pp. 213
    • Thiel, W.J.1    Hicks, M.G.2
  • 161
    • 0039329462 scopus 로고
    • Aspen Technology Inc., 251 Vassor St., Cambridge, MA 02139 (1994)
    • ASPEN PLUS User's Guide (1994), Aspen Technology Inc., 251 Vassor St., Cambridge, MA 02139 (1994).
    • (1994) ASPEN PLUS User's Guide
  • 165
    • 0037862197 scopus 로고
    • Bond Dissociation Energies by Kinetic Methods
    • J. A. Kerr, Chem. Rev., 66, 465 (1966). Bond Dissociation Energies by Kinetic Methods.
    • (1966) Chem. Rev. , vol.66 , pp. 465
    • Kerr, J.A.1
  • 166
    • 0039481830 scopus 로고
    • A Bond Energy Scheme for Aliphatic and Benzenoid Compounds
    • J. D. Cox, Tetrahedron, 18, 1337 (1962). A Bond Energy Scheme for Aliphatic and Benzenoid Compounds.
    • (1962) Tetrahedron , vol.18 , pp. 1337
    • Cox, J.D.1
  • 167
    • 33845558052 scopus 로고
    • Bond Dissociation Energy Values in Silicon-Containing Compounds and Some of Their Implications
    • R. Walsh, Acc. Chem. Res., 14, 246 (1981). Bond Dissociation Energy Values in Silicon-Containing Compounds and Some of Their Implications.
    • (1981) Acc. Chem. Res. , vol.14 , pp. 246
    • Walsh, R.1
  • 168
    • 33947483256 scopus 로고
    • Bond Energies
    • S. W. Benson, J. Chem. Educ., 42, 502 (1965). Bond Energies.
    • (1965) J. Chem. Educ. , vol.42 , pp. 502
    • Benson, S.W.1
  • 170
    • 0000277010 scopus 로고
    • The NBS Tables of Chemical Thermodynamic Properties. Selected Values for Inorganic and C1 and C2 Organic Substances in SI Units.
    • Errata: Ibid., 19, 1042 (1990)
    • D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, and R. L. Nuttall, J. Phys. Chem. Ref. Data, 11, Suppl. 2 (1982). The NBS Tables of Chemical Thermodynamic Properties. Selected Values for Inorganic and C1 and C2 Organic Substances in SI Units. [Errata: Ibid., 19, 1042 (1990).]
    • (1982) J. Phys. Chem. Ref. Data , vol.11 , Issue.2 SUPPL.
    • Wagman, D.D.1    Evans, W.H.2    Parker, V.B.3    Schumm, R.H.4    Halow, I.5    Bailey, S.M.6    Churney, K.L.7    Nuttall, R.L.8
  • 171
    • 0012407550 scopus 로고    scopus 로고
    • Estimating Phase-Change Enthalpies and Entropies
    • Computational Thermochemistry, K. K. Irikura and D. J. Frurip, Eds., American Chemical Society, Washington, DC
    • J. S. Chikos, W. E. Acree Jr., and J. F. Liebman, in Computational Thermochemistry, K. K. Irikura and D. J. Frurip, Eds., ACS Symposium Series 677, American Chemical Society, Washington, DC, 1998, pp. 63-91. Estimating Phase-Change Enthalpies and Entropies.
    • (1998) ACS Symposium Series 677 , pp. 63-91
    • Chikos, J.S.1    Acree Jr., W.E.2    Liebman, J.F.3
  • 173
    • 0000539258 scopus 로고
    • The Ideal Gas State Enthalpies of Formation of Some Monomers
    • R. Vilcu and S. Perisanu, Rev. Roum. Chim., 25, 619 (1980). The Ideal Gas State Enthalpies of Formation of Some Monomers.
    • (1980) Rev. Roum. Chim. , vol.25 , pp. 619
    • Vilcu, R.1    Perisanu, S.2
  • 174
    • 19644381847 scopus 로고    scopus 로고
    • also available as NIST Special Database 16; available from American Society for Testing and Materials, 100 Barr Harbor Drive, West Conshohocken, PA 19428-2959
    • B. K. Harrison, CHETAH 7.2, The ASTM Computer Program for Chemical Thermodynamic and Energy Release Evaluation (also available as NIST Special Database 16); available from American Society for Testing and Materials, 100 Barr Harbor Drive, West Conshohocken, PA 19428-2959. See also http://www.chetah.usouthal.edu/.
    • CHETAH 7.2, the ASTM Computer Program for Chemical Thermodynamic and Energy Release Evaluation
    • Harrison, B.K.1
  • 175
    • 19644393424 scopus 로고
    • A New Release of the ASTM CHETAH Program for Hazard Evaluation: Versions for Mainframe and Personal Computer
    • Cambridge, MA, March 7-9
    • D. J. Frurip, E. Freedman, and G. R. Hertel, in Proceedings of the International Symposium on Runaway Reactions, Cambridge, MA, March 7-9, 1989, pp. 39-51. A New Release of the ASTM CHETAH Program for Hazard Evaluation: Versions for Mainframe and Personal Computer.
    • (1989) Proceedings of the International Symposium on Runaway Reactions , pp. 39-51
    • Frurip, D.J.1    Freedman, E.2    Hertel, G.R.3
  • 176
    • 19644373312 scopus 로고    scopus 로고
    • PPDS Support Desk, National Engineering Laboratory, East Kilbridge, Glasgow, G75 OQU, Scotland, U.K. LOADER is part of the PPDS suite of programs
    • LOADER2 User Manual, PPDS Support Desk, National Engineering Laboratory, East Kilbridge, Glasgow, G75 OQU, Scotland, U.K. LOADER is part of the PPDS suite of programs.
    • LOADER2 User Manual
  • 177
    • 19644370969 scopus 로고
    • Estimation of Chemical Thermodynamic Properties of Organic Compounds
    • NIST THERM/EST Program version 5.0 See also, Ref. 178
    • NIST Standard Reference Database 18, NIST THERM/EST Program version 5.0 (1993). Estimation of Chemical Thermodynamic Properties of Organic Compounds. See also, Ref. 178.
    • (1993) NIST Standard Reference Database 18
  • 178
    • 0004160557 scopus 로고
    • NIST Structures and Properties Database and Estimation Program, Version 2.0
    • NIST Standard Reference Database 25, NIST Structures and Properties Database and Estimation Program, Version 2.0, 1992.
    • (1992) NIST Standard Reference Database 25
  • 179
    • 71249129138 scopus 로고
    • Estimation of the Thermodynamic Properties of Carbon-Hydrogen-Nitrogen-Oxygen-Sulfur-Halogen Compounds at 298.15 K
    • E. S. Domalski and E. D. Hearing, J. Phys. Chem. Ref. Data, 22, 805 (1993). Estimation of the Thermodynamic Properties of Carbon-Hydrogen-Nitrogen-Oxygen-Sulfur-Halogen Compounds at 298.15 K.
    • (1993) J. Phys. Chem. Ref. Data , vol.22 , pp. 805
    • Domalski, E.S.1    Hearing, E.D.2
  • 180
    • 19644371894 scopus 로고    scopus 로고
    • Implementation and Application of Computational Thermochemistry to Industrial Process Design at the Dow Chemical Company
    • Computational Thermochemistry, K. K. Irikura and D. J. Frurip, Eds., American Chemical Society, Washington, DC
    • D. J. Frurip, N. G. Rondan, and J. W. Storer, in Computational Thermochemistry, K. K. Irikura and D. J. Frurip, Eds., ACS Symposium Series 677, American Chemical Society, Washington, DC, 1998, pp. 319-340. Implementation and Application of Computational Thermochemistry to Industrial Process Design at the Dow Chemical Company.
    • (1998) ACS Symposium Series 677 , pp. 319-340
    • Frurip, D.J.1    Rondan, N.G.2    Storer, J.W.3


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