-
1
-
-
0001499628
-
-
Allison, J.; Freas, R. B.; Ridge, D. P. J. Am. Chem. Soc. 1979, 101, 1332.
-
(1979)
J. Am. Chem. Soc.
, vol.101
, pp. 1332
-
-
Allison, J.1
Freas, R.B.2
Ridge, D.P.3
-
6
-
-
0003418036
-
-
Yarkony, D. R., Ed.; World Scientific: Singapore
-
See, e.g.: Bauschlicher, C. W., Jr.; Langhoff, S. R.; Partridge, H. In Modern Electronic Structure Theory; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995, Part II.
-
(1995)
Modern Electronic Structure Theory
, Issue.2 PART
-
-
Bauschlicher Jr., C.W.1
Langhoff, S.R.2
Partridge, H.3
-
7
-
-
0004205004
-
-
Chong, D. P., Ed.; World Scientific: Singapore
-
See, e.g.: Bauschlicher, C. W., Jr.; Ricca, A.; Partridge, H.; Langhoff, S. R. In Recent Advances in Density Functional Methods; Chong, D. P., Ed.; World Scientific: Singapore, 1997; Part II.
-
(1997)
Recent Advances in Density Functional Methods
, Issue.2 PART
-
-
Bauschlicher Jr., C.W.1
Ricca, A.2
Partridge, H.3
Langhoff, S.R.4
-
8
-
-
0003396304
-
-
Schleyer, P. v. R., Ed.; Wiley: New York, in press
-
Koch, W.; Hertwig, R. H. In The Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Ed.; Wiley: New York, in press.
-
The Encyclopedia of Computational Chemistry
-
-
Koch, W.1
Hertwig, R.H.2
-
9
-
-
0002892943
-
-
Heinemann, C.; Wesendrup, R.; Schwarz, H. Chem. Phys. Lett. 1995, 239, 75.
-
(1995)
Chem. Phys. Lett.
, vol.239
, pp. 75
-
-
Heinemann, C.1
Wesendrup, R.2
Schwarz, H.3
-
14
-
-
0003568278
-
-
Schaefer, H. F., III, Ed.; Plenum: New York
-
Dunning, T. H., Jr.; Hay, P. J. In Modern Theoretical Chemistry; Schaefer, H. F., III, Ed.; Plenum: New York, 1976; Vol. 2.
-
(1976)
Modern Theoretical Chemistry
, vol.2
-
-
Dunning Jr., T.H.1
Hay, P.J.2
-
15
-
-
36549092018
-
-
Dolg, M.; Wedig, U.; Stoll, H.; Preuss, H. J. Chem. Phys. 1987, 86, 866.
-
(1987)
J. Chem. Phys.
, vol.86
, pp. 866
-
-
Dolg, M.1
Wedig, U.2
Stoll, H.3
Preuss, H.4
-
16
-
-
36549091139
-
-
Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265.
-
(1984)
J. Chem. Phys.
, vol.80
, pp. 3265
-
-
Frisch, M.J.1
Pople, J.A.2
Binkley, J.S.3
-
17
-
-
0030123831
-
-
Such effects have been noted before. See, e. g.: Holthausen, M. C.; Fiedler, A.; Schwarz, H.; Koch, W. J. Phys. Chem. 1996, 100, 6236.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 6236
-
-
Holthausen, M.C.1
Fiedler, A.2
Schwarz, H.3
Koch, W.4
-
19
-
-
4243124919
-
-
Simons, J.; Jorgensen, P.; Taylor, H.; Ozment, J. J. Phys. Chem. 1983, 87, 2745.
-
(1983)
J. Phys. Chem.
, vol.87
, pp. 2745
-
-
Simons, J.1
Jorgensen, P.2
Taylor, H.3
Ozment, J.4
-
20
-
-
0039047376
-
-
Bannerje, A.; Adams, N.; Simons, J.; Shepard, R. J. Phys. Chem. 1985, 89, 52.
-
(1985)
J. Phys. Chem.
, vol.89
, pp. 52
-
-
Bannerje, A.1
Adams, N.2
Simons, J.3
Shepard, R.4
-
23
-
-
0011083499
-
-
Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
-
(1988)
Chem. Rev.
, vol.88
, pp. 899
-
-
Reed, A.E.1
Curtiss, L.A.2
Weinhold, F.3
-
24
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Peterson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision B.3; Gaussian, Inc., Pittsburgh, PA, 1995.
-
(1995)
Gaussian 94, Revision B.3
-
-
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.8
Peterson, 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
Peng, C.Y.16
Ayala, P.Y.17
Chen, W.18
Wong, M.W.19
Andres, J.L.20
Replogle, E.S.21
Gomperts, R.22
Martin, R.L.23
Fox, D.J.24
Binkley, J.S.25
Defrees, D.J.26
Baker, J.27
Stewart, J.P.28
Head-Gordon, M.29
Gonzalez, C.30
Pople, J.A.31
more..
-
25
-
-
0000602362
-
-
Buckner, S. B.; MacMahon, T. J.; Byrd, G. D.; Freiser, B. S. Inorg. Chem. 1989, 28, 3511.
-
(1989)
Inorg. Chem.
, vol.28
, pp. 3511
-
-
Buckner, S.B.1
MacMahon, T.J.2
Byrd, G.D.3
Freiser, B.S.4
-
29
-
-
0342290612
-
-
National Standard Reference Data Series; National Bureau of Standards: Washington DC
-
Moore, C. E. Atomic Energy Levels; National Standard Reference Data Series; National Bureau of Standards: Washington DC, 1995.
-
(1995)
Atomic Energy Levels
-
-
Moore, C.E.1
-
30
-
-
0000853707
-
-
Russo, T. V.; Martin, R. L.; Hay, P. J. J. Chem. Phys. 1994, 101, 7729.
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 7729
-
-
Russo, T.V.1
Martin, R.L.2
Hay, P.J.3
-
31
-
-
0001082068
-
-
Heinemann, C.; Schwarz, H.; Koch, W.; Dyall, K. G. J. Chem. Phys. 1996, 104, 4642.
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 4642
-
-
Heinemann, C.1
Schwarz, H.2
Koch, W.3
Dyall, K.G.4
-
36
-
-
84890021933
-
-
Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553. For a recent review on the current status of the discussion about the counterpoise correction, see: van Duijneveldt, F. B.; van Duijneveldt-van de Rijdt, J. G. C. M.; van Lenthe, J. Chem. Rev. 1994, 94, 1873.
-
(1970)
Mol. Phys.
, vol.19
, pp. 553
-
-
Boys, S.F.1
Bernardi, F.2
-
37
-
-
0001246313
-
-
Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553. For a recent review on the current status of the discussion about the counterpoise correction, see: van Duijneveldt, F. B.; van Duijneveldt-van de Rijdt, J. G. C. M.; van Lenthe, J. Chem. Rev. 1994, 94, 1873.
-
(1994)
Chem. Rev.
, vol.94
, pp. 1873
-
-
Van Duijneveldt, F.B.1
Van Duijneveldt-van De Rijdt, J.G.C.M.2
Van Lenthe, J.3
-
39
-
-
18744407471
-
-
Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York
-
Frenking, G.; Antes, I.; Böhme, M.; Dapprich, S.; Ehlers, A. W.; Jonas, V.; Neuhaus, A.; Otto, M.; Stegmann, R.; Veldkamp, A.; Vyboishikov, S. F. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York, 1996; Vol. 8.
-
(1996)
Reviews in Computational Chemistry
, vol.8
-
-
Frenking, G.1
Antes, I.2
Böhme, M.3
Dapprich, S.4
Ehlers, A.W.5
Jonas, V.6
Neuhaus, A.7
Otto, M.8
Stegmann, R.9
Veldkamp, A.10
Vyboishikov, S.F.11
-
41
-
-
12044249154
-
-
Fiedler, A.; Schröder, D.; Shaik, S.; Schwarz, H. J. Am. Chem. Soc. 1994, 116, 10734.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 10734
-
-
Fiedler, A.1
Schröder, D.2
Shaik, S.3
Schwarz, H.4
-
42
-
-
0001336595
-
-
Cornehl, H. H.; Heinemann, C.; Schröder, D.; Schwarz, H. Organometallics 1995, 14, 992.
-
(1995)
Organometallics
, vol.14
, pp. 992
-
-
Cornehl, H.H.1
Heinemann, C.2
Schröder, D.3
Schwarz, H.4
-
43
-
-
0001095450
-
-
Holthausen, M. C.; Koch, W. Helv. Chim. Acta 1996, 79, 1939. Böhme, T.: Koch, W. Unpublished results.
-
(1996)
Helv. Chim. Acta
, vol.79
, pp. 1939
-
-
Holthausen, M.C.1
Koch, W.2
-
44
-
-
0001095450
-
-
Unpublished results
-
Holthausen, M. C.; Koch, W. Helv. Chim. Acta 1996, 79, 1939. Böhme, T.: Koch, W. Unpublished results.
-
-
-
Böhme, T.1
Koch, W.2
-
46
-
-
0003666149
-
-
VCH: Weinheim, Germany
-
Gerloch, M.; Constable, E. C. Transition Metal Chemistry; VCH: Weinheim, Germany, 1994. Elschenbroich, C.; Salzer, A. Organometal Chemistry, 3rd ed., Teubner: Stuttgart, Germany, 1993.
-
(1994)
Transition Metal Chemistry
-
-
Gerloch, M.1
Constable, E.C.2
-
47
-
-
5344266030
-
-
Teubner: Stuttgart, Germany
-
Gerloch, M.; Constable, E. C. Transition Metal Chemistry; VCH: Weinheim, Germany, 1994. Elschenbroich, C.; Salzer, A. Organometal Chemistry, 3rd ed., Teubner: Stuttgart, Germany, 1993.
-
(1993)
Organometal Chemistry, 3rd Ed.
-
-
Elschenbroich, C.1
Salzer, A.2
-
48
-
-
5344228343
-
-
note
-
We note that this analysis is based on Kohn-Sham Orbitals, which in principle do not have the same physical significance as Hartree-Fock orbitals. Nevertheless, in most cases both sets of orbitals are very similar and yield the same qualitative conclusions.
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