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J.A. Pople, M. Head-Gordon, D.J. Fox, K. Raghavachari, L.A. Curtiss, J. Chem. Phys. 90 (1989) 5622; L.A. Curtiss, K. Raghavachari, G.W. Trucks, J.A. Pople, J. Chem. Phys. 94 (1991) 7221.
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we thank the authors for making a preliminary version of this paper available by anonymous ftp
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J.W. Ochterski, G.A. Petersson, J.A. Montgomery, J. Chem. Phys. 104 (1996) 2598; we thank the authors for making a preliminary version of this paper available by anonymous ftp.
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M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, M.W. Wong, J.B. Foresman, B.G. Johnson, H.B. Schlegel, M.A. Robb, E.S. Replogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzalez, R.L. Martin, D.J. Fox, D.J. DeFrees, J. Baker, J.J.P. Stewart and J.A. Pople, Gaussian 92 (rev El); Gaussian Inc., Pittsburgh, PA, 1992.
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Gill, P.M.W.4
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Johnson, B.G.7
Schlegel, H.B.8
Robb, M.A.9
Replogle, E.S.10
Gomperts, R.11
Andres, J.L.12
Raghavachari, K.13
Binkley, J.S.14
Gonzalez, C.15
Martin, R.L.16
Fox, D.J.17
DeFrees, D.J.18
Baker, J.19
Stewart, J.J.P.20
Pople, J.A.21
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Gaussian, Inc., Pittsburgh, PA
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M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T.A. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrewski, 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.P. Stewart, M. Head-Gordon C. Gonzalez, and J.A. Pople, Gaussian 94 (revs B1 and D3); Gaussian, Inc., Pittsburgh, PA, 1995.
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Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.A.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrewski, 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
Binkley, J.S.29
DeFrees, D.J.30
Baker, J.31
Stewart, J.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
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11
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30844456076
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note
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Our calculated atom energies are identical to those reported for the G2(MP2) and G2(MP2,SVP) procedures [2,3] and for the CBS-Q method [5,6], except for a 0.03 mH difference for the oxygen atom CBS-Q energy.
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12
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33748409455
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atomization energies are calculated with reference to the neutral atoms, regardless of the charge state of the species in question
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A. Nicolaides, A. Rauk, M.N. Glukhovtsev, L. Radom, J. Phys. Chem. 100 (1996) 17460; atomization energies are calculated with reference to the neutral atoms, regardless of the charge state of the species in question.
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J. Phys. Chem.
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, pp. 17460
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Nicolaides, A.1
Rauk, A.2
Glukhovtsev, M.N.3
Radom, L.4
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13
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30844474072
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D.D. Wagman, W.H. Evans, V.B. Parker, R.H. Schumm, I. Halow, S.B. Bailey, K.L. Churney, and R.L. Nuttall, J. Phys. Chem. Ref. Data 11 suppl. vol. 2 (1982).
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J. Phys. Chem. Ref. Data 11 Suppl.
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Wagman, D.D.1
Evans, W.H.2
Parker, V.B.3
Schumm, R.H.4
Halow, I.5
Bailey, S.B.6
Churney, K.L.7
Nuttall, R.L.8
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16
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30844432518
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S.G. Lias, J.E. Bartmess, J.F. Liebman, J.L. Holmes, R.D. Levin, W.G. Mallard, J. Phys. Chem. Ref. Data 17 suppl. vol. 1 (1988).
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Lias, S.G.1
Bartmess, J.E.2
Liebman, J.F.3
Holmes, J.L.4
Levin, R.D.5
Mallard, W.G.6
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19
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0442266206
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A.B. Comford, D.C. Frost, F.G. Herring, C.A. McDowell, Can J. Chem. 49 (1971) 1135.
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0040168659
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0003089602
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J.A.M. Simoes, A. Greenberg, J.F. Liebman (Eds.), Blackie Academic, London
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J.C. Traeger, B.M. Kompe, in: J.A.M. Simoes, A. Greenberg, J.F. Liebman (Eds.), Energetics of Organic Free Radicals, Blackie Academic, London, 1996, p. 59.
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Traeger, J.C.1
Kompe, B.M.2
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0345093694
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D.J. McAdoo, J.C. Traeger, C.E. Hudson, L.L. Griffin, J. Phys. Chem. 92 (1988) 1524.
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Griffin, L.L.4
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27
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85088542288
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note
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+ are higher than given in [14].
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30
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85088543059
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note
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4 immonium ions.
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31
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30844432290
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note
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We note also that the calculated heats of formation for the eight cations included in [6] are higher than the experimental values, whereas the results reported for anions did not exhibit any systematic trends.
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