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O. J. Sovers, C. W. Kern, R. M. Pitzer, and M. Karplus, J. Chem. Phys. 49, 2592 (1968).
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Sovers, O.J.1
Kern, C.W.2
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Karplus, M.4
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7
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0001510404
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R. F. W. Bader, J. R. Cheeseman, K. E. Laidig, K. B. Wiberg, and C. Breneman, J. Am. Chem. Soc. 112, 6530 (1990).
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Bader, R.F.W.1
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Laidig, K.E.3
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Breneman, C.5
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15
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0000606491
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(b) ibid. 107, 5422 (1997).
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17
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4143095330
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(b) R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, ibid. 96, 6796 (1992).
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Kendall, R.A.1
Dunning T.H., Jr.2
Harrison, R.J.3
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21
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0004025318
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Theoretical Chemistry Institute, University of Wisconsin, Madison
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NBO 4.0, E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison (1996).
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NBO 4.0
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Glendening, E.D.1
Badenhoop, J.K.2
Reed, A.E.3
Carpenter, J.E.4
Weinhold, F.5
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22
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Gaussian, Inc., Pittsburgh, PA
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GAUSSIAN 94, M. J. Frisch, G. H. Trucks, H. B. Schlegel, P. M. W. Gill, B. J. 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. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople (Gaussian, Inc., Pittsburgh, PA, 1995).
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(1995)
GAUSSIAN 94
-
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Frisch, M.J.1
Trucks, G.H.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.J.5
Robb, M.A.6
Cheeseman, J.R.7
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
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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26
-
-
85034530767
-
-
Ref. 3 using Eq. (1)
-
deloc than obtained by Brunck and Weinhold (Ref. 3) using Eq. (1).
-
-
-
Brunck1
Weinhold2
-
28
-
-
85034542958
-
-
note
-
In both PNBO and NBO energy calculations the methyl groups were constrained to their E or S optimized geometries.
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