-
1
-
-
0001001584
-
-
Solomon, E. I.; Lever, A. B. P., Eds.; J. Wiley & Sons: New York
-
Westcott, B. L.; Enemark, J. H. In Inorganic Electronic Structure and Spectroscopy; Solomon, E. I.; Lever, A. B. P., Eds.; J. Wiley & Sons: New York, 1999; Vol. 2, pp. 403-450.
-
(1999)
Inorganic Electronic Structure and Spectroscopy
, vol.2
, pp. 403-450
-
-
Westcott, B.L.1
Enemark, J.H.2
-
2
-
-
34250292013
-
-
Hauser, U.; Oestreich, V.; Rohrweck, H. D. Z Phys 1977, A280, 17-25.
-
(1977)
Z Phys
, vol.A280
, pp. 17-25
-
-
Hauser, U.1
Oestreich, V.2
Rohrweck, H.D.3
-
3
-
-
0001124780
-
-
Hauser, U.; Oestreich, V.; Rohrweck, H. D. Z Phys 1977, A280, 125-130.
-
(1977)
Z Phys
, vol.A280
, pp. 125-130
-
-
Hauser, U.1
Oestreich, V.2
Rohrweck, H.D.3
-
4
-
-
34250280692
-
-
Hauser, U.; Oestreich, V.; Rohrweck, H. D. Z Phys 1978, A284, 9-19.
-
(1978)
Z Phys
, vol.A284
, pp. 9-19
-
-
Hauser, U.1
Oestreich, V.2
Rohrweck, H.D.3
-
5
-
-
0003086202
-
-
Woike, Th.; Krasser, W.; Bechthold, P. S.; Haussühl, S. J Mol Struct 1984, 114, 57-60.
-
(1984)
J Mol Struct
, vol.114
, pp. 57-60
-
-
Woike, Th.1
Krasser, W.2
Bechthold, P.S.3
Haussühl, S.4
-
6
-
-
4243598412
-
-
Zöllner, H.; Krasser, W.; Woike, Th.; Haussühl, S. Chem Phys Lett 1989, 161, 497-501.
-
(1989)
Chem Phys Lett
, vol.161
, pp. 497-501
-
-
Zöllner, H.1
Krasser, W.2
Woike, Th.3
Haussühl, S.4
-
7
-
-
0025220829
-
-
Woike, Th.; Zöllner, H.; Krasser, W.; Haussühl, S. Solid State Commun 1990, 73, 149-152.
-
(1990)
Solid State Commun
, vol.73
, pp. 149-152
-
-
Woike, T.1
Zöllner, H.2
Krasser, W.3
Haussühl, S.4
-
9
-
-
44949269479
-
-
Güida, J. A.; Aymonino, P. J.; Piro, O. E.; Castellano, E. E. Spectrochim Acta 1993, 49A, 535-5442.
-
(1993)
Spectrochim Acta
, vol.49 A
, pp. 535-5442
-
-
Güida, J.A.1
Aymonino, P.J.2
Piro, O.E.3
Castellano, E.E.4
-
10
-
-
0025384742
-
-
(a) Terrile, C.; Nascimento, O. R.; Morais, I. J.; Castelano, E. E.; Guida, J. A.; Piro, O. E. Solid State Commun 1990, 73, 481;
-
(1990)
Solid State Commun
, vol.73
, pp. 481
-
-
Terrile, C.1
Nascimento, O.R.2
Morais, I.J.3
Castelano, E.E.4
Guida, J.A.5
Piro, O.E.6
-
11
-
-
0001459553
-
-
(b) Güida, J. A.; Piro, O. E.; Aymonino, P. J Inorg Chem 1995, 34, 4113-4116.
-
(1995)
J Inorg Chem
, vol.34
, pp. 4113-4116
-
-
Güida, J.A.1
Piro, O.E.2
Aymonino, P.3
-
12
-
-
0000249194
-
-
Ookubo, K.; Morioka, Y.; Tomizawa, H.; Miki, E. J Mol Struct 1996, 379, 241-247.
-
(1996)
J Mol Struct
, vol.379
, pp. 241-247
-
-
Ookubo, K.1
Morioka, Y.2
Tomizawa, H.3
Miki, E.4
-
14
-
-
0030991472
-
-
Carducci, M. D.; Pressprich, M. P.; Coppens, P. J Am Chem Soc 1997, 119, 2669-2678.
-
(1997)
J Am Chem Soc
, vol.119
, pp. 2669-2678
-
-
Carducci, M.D.1
Pressprich, M.P.2
Coppens, P.3
-
16
-
-
0010243755
-
-
Delley, B.; Schefer, J.; Woike, Th. J Chem Phys 1997, 107, 10067-10074.
-
(1997)
J Chem Phys
, vol.107
, pp. 10067-10074
-
-
Delley, B.1
Schefer, J.2
Woike, Th.3
-
17
-
-
0004133516
-
-
Gaussian, Inc.: Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
-
(1998)
Gaussian 98, Revision A.7
-
-
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 J.A., Jr.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
Challacombe, M.49
Gill, P.M.W.50
Johnson, B.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Gonzalez, C.55
Head-Gordon, M.56
Replogle, E.S.57
Pople, J.A.58
more..
-
19
-
-
0345491105
-
-
Lee, C.; Yang, W.; Parr, R. G. Phys Rev 1988, B37, 785-789.
-
(1988)
Phys Rev
, vol.B37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
20
-
-
0001869942
-
-
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. 3, p. 1.
-
(1976)
Modern Theoretical Chemistry
, vol.3
, pp. 1
-
-
Dunning T.H., Jr.1
Hay, P.J.2
-
24
-
-
0001470765
-
-
Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can J Chem 1992, 70, 560-571.
-
(1992)
Can J Chem
, vol.70
, pp. 560-571
-
-
Godbout, N.1
Salahub, D.R.2
Andzelm, J.3
Wimmer, E.4
-
25
-
-
0343626548
-
-
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, WA 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 or Karen Schuchardt for further information.
-
-
-
-
26
-
-
0342756321
-
-
Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J Chem Phys 1980, 72, 6150-654.
-
(1980)
J Chem Phys
, vol.72
, pp. 6150-6654
-
-
Krishnan, R.1
Binkley, J.S.2
Seeger, R.3
Pople, J.A.4
-
27
-
-
84986468715
-
-
Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. von R. J Comput Chem 1983, 4, 294-301.
-
(1983)
J Comput Chem
, vol.4
, pp. 294-301
-
-
Clark, T.1
Chandrasekhar, J.2
Spitznagel, G.W.3
Von Schleyer, P.R.4
-
28
-
-
0000712790
-
-
Gill, P. M. W.; Johnson, B. G.; Pople, J. A.; Frisch, M. J Chem Phys Lett 1992, 197, 499-505.
-
(1992)
J Chem Phys Lett
, vol.197
, pp. 499-505
-
-
Gill, P.M.W.1
Johnson, B.G.2
Pople, J.A.3
Frisch, M.4
-
29
-
-
36549091139
-
-
Frisch, M. J.; Pople, J. A.; Binkley, J. S. J Chem Phys 1984, 80, 3265-3269.
-
(1984)
J Chem Phys
, vol.80
, pp. 3265-3269
-
-
Frisch, M.J.1
Pople, J.A.2
Binkley, J.S.3
-
30
-
-
0542382495
-
-
Wong, M. W.; Frisch, M. J.; Wiberg, K. B. J Am Chem Soc 1991, 113, 4776-1782.
-
(1991)
J Am Chem Soc
, vol.113
, pp. 4776-11782
-
-
Wong, M.W.1
Frisch, M.J.2
Wiberg, K.B.3
-
31
-
-
0000835218
-
-
Wong, M. W.; Wiberg, K. B.; Frisch, M. J. J Am Chem Soc 1992, 114, 523-529.
-
(1992)
J Am Chem Soc
, vol.114
, pp. 523-529
-
-
Wong, M.W.1
Wiberg, K.B.2
Frisch, M.J.3
-
32
-
-
0347377133
-
-
Wong, M. W.; Wiberg, K. B.; Frisch, M. J. J Chem Phys 1991, 95, 8991-8998.
-
(1991)
J Chem Phys
, vol.95
, pp. 8991-8998
-
-
Wong, M.W.1
Wiberg, K.B.2
Frisch, M.J.3
-
33
-
-
0542430115
-
-
Wong, M. W.; Wiberg, K. B.; Frisch, M. J. J Am Chem Soc 1992, 114, 1645-1652.
-
(1992)
J Am Chem Soc
, vol.114
, pp. 1645-1652
-
-
Wong, M.W.1
Wiberg, K.B.2
Frisch, M.J.3
-
34
-
-
0001157659
-
-
Chong, D. P., Ed.; World Scientific: Singapore, Chapter 5
-
Casida, M. E. In Recent Advances in Density Functional Methods; Chong, D. P., Ed.; World Scientific: Singapore, 1995; Vol. 1, Chapter 5, pp. 155-192.
-
(1995)
Recent Advances in Density Functional Methods
, vol.1
, pp. 155-192
-
-
Casida, M.E.1
-
35
-
-
77956972092
-
-
Seminario, J. M., Ed.; Elsevier: Amsterdam
-
Casida, M. E. In Recent Developments and Applications of Modern Density Functional Theory, Theoretical and Computational Chemistry; Seminario, J. M., Ed.; Elsevier: Amsterdam, 1996; Vol. 4, p. 391.
-
(1996)
Recent Developments and Applications of Modern Density Functional Theory, Theoretical and Computational Chemistry
, vol.4
, pp. 391
-
-
Casida, M.E.1
-
36
-
-
0000287603
-
-
Casida, M. E.; Jamorski, C.; Casida, K. C.; Salahub, D. R. J Chem Phys 1998, 108, 4439-4449.
-
(1998)
J Chem Phys
, vol.108
, pp. 4439-4449
-
-
Casida, M.E.1
Jamorski, C.2
Casida, K.C.3
Salahub, D.R.4
-
37
-
-
0032533083
-
-
Stratmann, R. E.; Scuseria, G. E.; Frisch, M. J. J Chem Phys 1998, 109, 8218-8224.
-
(1998)
J Chem Phys
, vol.109
, pp. 8218-8224
-
-
Stratmann, R.E.1
Scuseria, G.E.2
Frisch, M.J.3
-
39
-
-
33845471305
-
-
Olabe, J. A.; Gentil, L. A.; Rigotti, G.; Navaza, A. Inorg Chem 1984, 23, 4297-4302.
-
(1984)
Inorg Chem
, vol.23
, pp. 4297-4302
-
-
Olabe, J.A.1
Gentil, L.A.2
Rigotti, G.3
Navaza, A.4
-
41
-
-
0032572120
-
-
Bauernschmitt, R.; Ahlrichs, R.; Hennrich, F. H.; Kappes, M. M. J Am Chem Soc 1998, 120, 5052-5059.
-
(1998)
J Am Chem Soc
, vol.120
, pp. 5052-5059
-
-
Bauernschmitt, R.1
Ahlrichs, R.2
Hennrich, F.H.3
Kappes, M.M.4
-
42
-
-
0033544366
-
-
and references therein
-
Rosa, A.; Baerends, E. J.; van Gisbergen, S. J. A.; van Lenthe, E.; Groeneveld, J. A.; Snijders, J. G. J Am Chem Soc 1999, 121, 10356-10365; and references therein.
-
(1999)
J Am Chem Soc
, vol.121
, pp. 10356-10365
-
-
Rosa, A.1
Baerends, E.J.2
Van Gisbergen, S.J.A.3
Van Lenthe, E.4
Groeneveld, J.A.5
Snijders, J.G.6
-
43
-
-
0000287603
-
-
Casida, M. E.; Jamorski, C.; Casida, K. C.; Salahub, D. R. J Chem Phys 1998, 108, 4439-4449.
-
(1998)
J Chem Phys
, vol.108
, pp. 4439-4449
-
-
Casida, M.E.1
Jamorski, C.2
Casida, K.C.3
Salahub, D.R.4
-
45
-
-
0034732535
-
-
Gorelsky, S. I.; Da Silva, S. C.; Lever, A. B. P.; Franco, D. W. Inorg Chim Acta 2000, 300, 698-708.
-
(2000)
Inorg Chim Acta
, vol.300
, pp. 698-708
-
-
Gorelsky, S.I.1
Da Silva, S.C.2
Lever, A.B.P.3
Franco, D.W.4
|