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Gaussian, Inc., Pittsburgh PA
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(a) M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. DeFrees, J. Baker, J.J.P. Stewart, M. Head-Gordon, C. Gonzalez and J.A. Pople, GAUSSIAN 94 (rev. E.2). Gaussian, Inc., Pittsburgh PA (1995);
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Robb, M.A.6
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Keith, T.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, E.S.25
Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
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Baker, J.31
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(b) M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle and J.A. Pople, GAUSSIAN 98 (rev. A.6). Gaussian Inc., Pittsburgh, PA (1998).
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Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery Jr., J.A.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Stefanov, B.B.36
Liu, G.37
Liashenko, A.38
Piskorz, P.39
Komaromi, I.40
Gomperts, R.41
Martin, R.L.42
Fox, D.J.43
Keith, T.44
Al-Laham, M.A.45
Peng, C.Y.46
Nanayakkara, A.47
Gonzalez, C.48
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Gill, P.M.W.50
Johnson, B.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
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23
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0345965674
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MOLPRO 96 is a package of ab initio programs written by H.J. Werner and P.J. Knowles with contributions from J. Almlof, R.D. Amos, M.J.O. Deegan, S.T. Elbert, C. Hempel, W. Meyer, K. Peterson, R. Pitzer, A.J. Stone, P.R. Taylor and R. Lindh
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MOLPRO 96 is a package of ab initio programs written by H.J. Werner and P.J. Knowles with contributions from J. Almlof, R.D. Amos, M.J.O. Deegan, S.T. Elbert, C. Hempel, W. Meyer, K. Peterson, R. Pitzer, A.J. Stone, P.R. Taylor and R. Lindh.
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24
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0004035344
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Ed by S.R. Langhoff. Kluwer Academic Publishers, Dordrecht
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For recent reviews on G2 theory, see: (a) L.A. Curtiss and K. Raghavachari, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, Ed by S.R. Langhoff. Kluwer Academic Publishers, Dordrecht (1995); (b) K. Raghavachari and L.A. Curtiss, in Modern Electronic Structure Theory, Ed by D.R. Yarkony. World Scientific, Singapore (1995); (c) L.A. Curtiss, K. Raghavachari, P.C. Redfern and J.A. Pople, J. Chem. Phys. 106, 1063 (1997).
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Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy
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Curtiss, L.A.1
Raghavachari, K.2
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25
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0003418036
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Ed by D.R. Yarkony. World Scientific, Singapore
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For recent reviews on G2 theory, see: (a) L.A. Curtiss and K. Raghavachari, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, Ed by S.R. Langhoff. Kluwer Academic Publishers, Dordrecht (1995); (b) K. Raghavachari and L.A. Curtiss, in Modern Electronic Structure Theory, Ed by D.R. Yarkony. World Scientific, Singapore (1995); (c) L.A. Curtiss, K. Raghavachari, P.C. Redfern and J.A. Pople, J. Chem. Phys. 106, 1063 (1997).
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(1995)
Modern Electronic Structure Theory
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Raghavachari, K.1
Curtiss, L.A.2
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26
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0000109748
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For recent reviews on G2 theory, see: (a) L.A. Curtiss and K. Raghavachari, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, Ed by S.R. Langhoff. Kluwer Academic Publishers, Dordrecht (1995); (b) K. Raghavachari and L.A. Curtiss, in Modern Electronic Structure Theory, Ed by D.R. Yarkony. World Scientific, Singapore (1995); (c) L.A. Curtiss, K. Raghavachari, P.C. Redfern and J.A. Pople, J. Chem. Phys. 106, 1063 (1997).
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Ed by W.G. Mallard and P.J. Linstrom. National Institute of Standards and Technology, Gaithersburg MD
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2S), 16.03 (HF) and 12.74 (HCl) (eV). These are taken to reflect the lone-pair energy, as suggested in Reference 24. The IEs are obtained from E.P. Hunter and S.G. Lias, NIST Standard Database Number 69, November 1998, Ed by W.G. Mallard and P.J. Linstrom. National Institute of Standards and Technology, Gaithersburg MD (http://webbook.nist.gov).
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NIST Standard Database Number 69, November 1998
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