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9
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5544238823
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The density difference index leads to conclusions which are consistent with those obtained previously by visual comparison of density difference plots
-
A semiquantitative measure of the difference between two electron density distributions has recently been introduced [S. K. Worsnop, J. Wang, and R. J. Boyd, J. Chem. Phys. 107, 6693 (1997). The density difference index leads to conclusions which are consistent with those obtained previously by visual comparison of density difference plots.
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Worsnop, S.K.1
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15
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0010922186
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Gaussian, Inc., Pittsburgh, PA
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GAUSSIAN 94, 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. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Repogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. DeFrees, J. Baker, J. P. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1995.
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GAUSSIAN 94
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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
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.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Repogle, 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.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
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24
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23244460838
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Jackson, K.A.4
Pederson, M.R.5
Singh, D.J.6
Fiolhais, C.7
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29
-
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85034296349
-
-
note
-
Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller, Karen Schuchardt, or Don Jones for further information.
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-
-
-
30
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0000572756
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Springer, Heidelberg. The IGLO-III basis set consists of an ( 11s7p2d/6s2p) primitive set contracted to [7s6p2d/4s2p]
-
W. Kutzelnigg, U. Fleischer, and M. Schindler, NMR-Basic Principles and Progress Vol. 23 (Springer, Heidelberg, 1990). The IGLO-III basis set consists of an ( 11s7p2d/6s2p) primitive set contracted to [7s6p2d/4s2p].
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(1990)
NMR-Basic Principles and Progress
, vol.23
-
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Kutzelnigg, W.1
Fleischer, U.2
Schindler, M.3
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32
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26844534384
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R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980).
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J. Chem. Phys.
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Krishnan, R.1
Binkley, J.S.2
Seeger, R.3
Pople, J.A.4
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