-
2
-
-
0344791553
-
-
T. Ziegler, Chem. Rev. 91 (1991) 651; T. Ziegler, Can. J. Chem. 73 (1995) 743; H. Jacobsen, T. Ziegler, J. Am. Chem. Soc. 118 (1996) 4631.
-
(1991)
Chem. Rev.
, vol.91
, pp. 651
-
-
Ziegler, T.1
-
3
-
-
0344791553
-
-
T. Ziegler, Chem. Rev. 91 (1991) 651; T. Ziegler, Can. J. Chem. 73 (1995) 743; H. Jacobsen, T. Ziegler, J. Am. Chem. Soc. 118 (1996) 4631.
-
(1995)
Can. J. Chem.
, vol.73
, pp. 743
-
-
Ziegler, T.1
-
4
-
-
0029950670
-
-
T. Ziegler, Chem. Rev. 91 (1991) 651; T. Ziegler, Can. J. Chem. 73 (1995) 743; H. Jacobsen, T. Ziegler, J. Am. Chem. Soc. 118 (1996) 4631.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 4631
-
-
Jacobsen, H.1
Ziegler, T.2
-
5
-
-
4243553426
-
-
A.D. Becke, Phys. Rev. A 38 (1988) 3098; J.P. Perdew, Phys. Rev. B 33 (1986) 8822.
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098
-
-
Becke, A.D.1
-
6
-
-
5944261746
-
-
A.D. Becke, Phys. Rev. A 38 (1988) 3098; J.P. Perdew, Phys. Rev. B 33 (1986) 8822.
-
(1986)
Phys. Rev. B
, vol.33
, pp. 8822
-
-
Perdew, J.P.1
-
7
-
-
33751157732
-
-
P.J. Stephens, F.J. Devlin, C.F. Chabalowki, M.J. Frisch. J. Phys. Chem. 98 (1994) 11623; A.D. Becke, J. Chem. Phys. 98 (1993) 5648; C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 11623
-
-
Stephens, P.J.1
Devlin, F.J.2
Chabalowki, C.F.3
Frisch, M.J.4
-
8
-
-
0000189651
-
-
P.J. Stephens, F.J. Devlin, C.F. Chabalowki, M.J. Frisch. J. Phys. Chem. 98 (1994) 11623; A.D. Becke, J. Chem. Phys. 98 (1993) 5648; C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648
-
-
Becke, A.D.1
-
9
-
-
0345491105
-
-
P.J. Stephens, F.J. Devlin, C.F. Chabalowki, M.J. Frisch. J. Phys. Chem. 98 (1994) 11623; A.D. Becke, J. Chem. Phys. 98 (1993) 5648; C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
11
-
-
0001177596
-
-
B.O. Roos, P.R. Taylor, P.E.M. Siegbahn, Chem. Phys. 48 (1980) 157; K. Andersson, P.-A. Malmqvist, B.O. Roos, J. Chem. Phys. 96 (1992) 1218.
-
(1980)
Chem. Phys.
, vol.48
, pp. 157
-
-
Roos, B.O.1
Taylor, P.R.2
Siegbahn, P.E.M.3
-
12
-
-
36448998619
-
-
B.O. Roos, P.R. Taylor, P.E.M. Siegbahn, Chem. Phys. 48 (1980) 157; K. Andersson, P.-A. Malmqvist, B.O. Roos, J. Chem. Phys. 96 (1992) 1218.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 1218
-
-
Andersson, K.1
Malmqvist, P.-A.2
Roos, B.O.3
-
14
-
-
0031207001
-
-
Bernardi F., Bottoni A., Calcinari M., Rossi I., Robb M.A. J. Phys. Chem. A. 101:1997;6310.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 6310
-
-
Bernardi, F.1
Bottoni, A.2
Calcinari, M.3
Rossi, I.4
Robb, M.A.5
-
15
-
-
0000911275
-
-
G. Pacchioni, N. Rösch, Acc. Chem. Res. 28 (1995) 390; N. Rösch, L. Ackermann, G. Pacchioni, B.I. Dunlap, J. Chem. Phys. 95 (1991) 7004; G. Pacchioni, N. Rösch, Inorg. Chem. 29 (1990) 2901; N. Rösch, L. Ackermann, G. Pacchioni, J. Am. Chem. Soc. 114 (1992) 3549.
-
(1995)
Acc. Chem. Res.
, vol.28
, pp. 390
-
-
Pacchioni, G.1
Rösch, N.2
-
16
-
-
0001225779
-
-
G. Pacchioni, N. Rösch, Acc. Chem. Res. 28 (1995) 390; N. Rösch, L. Ackermann, G. Pacchioni, B.I. Dunlap, J. Chem. Phys. 95 (1991) 7004; G. Pacchioni, N. Rösch, Inorg. Chem. 29 (1990) 2901; N. Rösch, L. Ackermann, G. Pacchioni, J. Am. Chem. Soc. 114 (1992) 3549.
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 7004
-
-
Rösch, N.1
Ackermann, L.2
Pacchioni, G.3
Dunlap, B.I.4
-
17
-
-
0000512285
-
-
G. Pacchioni, N. Rösch, Acc. Chem. Res. 28 (1995) 390; N. Rösch, L. Ackermann, G. Pacchioni, B.I. Dunlap, J. Chem. Phys. 95 (1991) 7004; G. Pacchioni, N. Rösch, Inorg. Chem. 29 (1990) 2901; N. Rösch, L. Ackermann, G. Pacchioni, J. Am. Chem. Soc. 114 (1992) 3549.
-
(1990)
Inorg. Chem.
, vol.29
, pp. 2901
-
-
Pacchioni, G.1
Rösch, N.2
-
18
-
-
0040485539
-
-
G. Pacchioni, N. Rösch, Acc. Chem. Res. 28 (1995) 390; N. Rösch, L. Ackermann, G. Pacchioni, B.I. Dunlap, J. Chem. Phys. 95 (1991) 7004; G. Pacchioni, N. Rösch, Inorg. Chem. 29 (1990) 2901; N. Rösch, L. Ackermann, G. Pacchioni, J. Am. Chem. Soc. 114 (1992) 3549.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 3549
-
-
Rösch, N.1
Ackermann, L.2
Pacchioni, G.3
-
21
-
-
0030888673
-
-
Cifuentes M.P., Humphrey M.G., McGrady J.E., Smith P.J., Stranger R., Murray K.S., Moubaraki B. J. Am. Chem. Soc. 119:1997;2647.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 2647
-
-
Cifuentes, M.P.1
Humphrey, M.G.2
McGrady, J.E.3
Smith, P.J.4
Stranger, R.5
Murray, K.S.6
Moubaraki, B.7
-
24
-
-
0031248363
-
-
Munoz J., Pujol J.C., Bo C., Poblet J.-M., Rohmer M.-M., Benard M. J. Phys. Chem. A. 101:1997;8345.
-
(1997)
J. Phys. Chem. A.
, vol.101
, pp. 8345
-
-
Munoz, J.1
Pujol, J.C.2
Bo, C.3
Poblet, J.-M.4
Rohmer, M.-M.5
Benard, M.6
-
26
-
-
0000206213
-
-
A. Rosa, G. Ricciardi, E.J. Baerends, D.J. Stufkens, Inorg. Chem. 34 (1995) 3425;
-
(1995)
Inorg. Chem.
, vol.34
, pp. 3425
-
-
Rosa, A.1
Ricciardi, G.2
Baerends, E.J.3
Stufkens, D.J.4
-
27
-
-
0001684017
-
-
(b) A. Rosa, G. Ricciardi, E.J. Baerends, D.J. Stufkens, Inorg. Chem. 35 (1996) 2886;
-
(1996)
Inorg. Chem.
, vol.35
, pp. 2886
-
-
Rosa, A.1
Ricciardi, G.2
Baerends, E.J.3
Stufkens, D.J.4
-
28
-
-
0242559860
-
-
(c) A. Rosa, A.W. Ehlers, E.J. Baerends, J.G. Snijders, G. te Velde, J. Phys. Chem. 100 (1996) 5690.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 5690
-
-
Rosa, A.1
Ehlers, A.W.2
Baerends, E.J.3
Snijders, J.G.4
Te Velde, G.5
-
29
-
-
0030593391
-
-
P. Belanzoni, M. Rosi, A. Sgamellotti, E.J. Baerends, C. Floriani, Chem. Phys. Lett., 257 (1996) 41; P. Belanzoni, N. Re, M. Rosi, A. Sgamellotti, E.J. Baerends, C. Floriani, Inorg. Chem., 35 (1996) 7776; A. Rosa, G. Ricciardi, E.J. Baerends, D.J. Stufkens, J. Phys. Chem. 100 (1996) 15346; M.P. Wilms, E.J. Baerends, A. Rosa, D.J. Stufkens, Inorg. Chem., 36 (1997) 1541.
-
(1996)
Chem. Phys. Lett.
, vol.257
, pp. 41
-
-
Belanzoni, P.1
Rosi, M.2
Sgamellotti, A.3
Baerends, E.J.4
Floriani, C.5
-
30
-
-
0000763391
-
-
P. Belanzoni, M. Rosi, A. Sgamellotti, E.J. Baerends, C. Floriani, Chem. Phys. Lett., 257 (1996) 41; P. Belanzoni, N. Re, M. Rosi, A. Sgamellotti, E.J. Baerends, C. Floriani, Inorg. Chem., 35 (1996) 7776; A. Rosa, G. Ricciardi, E.J. Baerends, D.J. Stufkens, J. Phys. Chem. 100 (1996) 15346; M.P. Wilms, E.J. Baerends, A. Rosa, D.J. Stufkens, Inorg. Chem., 36 (1997) 1541.
-
(1996)
Inorg. Chem.
, vol.35
, pp. 7776
-
-
Belanzoni, P.1
Re, N.2
Rosi, M.3
Sgamellotti, A.4
Baerends, E.J.5
Floriani, C.6
-
31
-
-
0000639114
-
-
P. Belanzoni, M. Rosi, A. Sgamellotti, E.J. Baerends, C. Floriani, Chem. Phys. Lett., 257 (1996) 41; P. Belanzoni, N. Re, M. Rosi, A. Sgamellotti, E.J. Baerends, C. Floriani, Inorg. Chem., 35 (1996) 7776; A. Rosa, G. Ricciardi, E.J. Baerends, D.J. Stufkens, J. Phys. Chem. 100 (1996) 15346; M.P. Wilms, E.J. Baerends, A. Rosa, D.J. Stufkens, Inorg. Chem., 36 (1997) 1541.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 15346
-
-
Rosa, A.1
Ricciardi, G.2
Baerends, E.J.3
Stufkens, D.J.4
-
32
-
-
0001355133
-
-
P. Belanzoni, M. Rosi, A. Sgamellotti, E.J. Baerends, C. Floriani, Chem. Phys. Lett., 257 (1996) 41; P. Belanzoni, N. Re, M. Rosi, A. Sgamellotti, E.J. Baerends, C. Floriani, Inorg. Chem., 35 (1996) 7776; A. Rosa, G. Ricciardi, E.J. Baerends, D.J. Stufkens, J. Phys. Chem. 100 (1996) 15346; M.P. Wilms, E.J. Baerends, A. Rosa, D.J. Stufkens, Inorg. Chem., 36 (1997) 1541.
-
(1997)
Inorg. Chem.
, vol.36
, pp. 1541
-
-
Wilms, M.P.1
Baerends, E.J.2
Rosa, A.3
Stufkens, D.J.4
-
33
-
-
0000256324
-
-
A. Rochefort, J. Andzelm, N. Russo, D.R. Salahub, J. Am. Chem. Soc. 112 (1990) 8239; M. Castro, D.R. Salahub, Phys. Rev. B 49 (1994) 11842; C. Jamorski, A. Martinez, M. Castro, D.R. Salahub, Phys. Rev. B 55 (1997) 10905.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 8239
-
-
Rochefort, A.1
Andzelm, J.2
Russo, N.3
Salahub, D.R.4
-
34
-
-
0000732180
-
-
A. Rochefort, J. Andzelm, N. Russo, D.R. Salahub, J. Am. Chem. Soc. 112 (1990) 8239; M. Castro, D.R. Salahub, Phys. Rev. B 49 (1994) 11842; C. Jamorski, A. Martinez, M. Castro, D.R. Salahub, Phys. Rev. B 55 (1997) 10905.
-
(1994)
Phys. Rev. B
, vol.49
, pp. 11842
-
-
Castro, M.1
Salahub, D.R.2
-
35
-
-
0000526936
-
-
A. Rochefort, J. Andzelm, N. Russo, D.R. Salahub, J. Am. Chem. Soc. 112 (1990) 8239; M. Castro, D.R. Salahub, Phys. Rev. B 49 (1994) 11842; C. Jamorski, A. Martinez, M. Castro, D.R. Salahub, Phys. Rev. B 55 (1997) 10905.
-
(1997)
Phys. Rev. B
, vol.55
, pp. 10905
-
-
Jamorski, C.1
Martinez, A.2
Castro, M.3
Salahub, D.R.4
-
38
-
-
33751158334
-
-
A. Ricca, C.W. Bauschlicher, J. Phys. Chem. 98 (1994) 12899; A. Ricca, C.W. Bauschlicher, Chem. Phys. Lett. 245 (1995) 150; A. Ricca, C.W. Bauschlicher, Theor. Chim. Acta 92 (1995) 123.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 12899
-
-
Ricca, A.1
Bauschlicher, C.W.2
-
39
-
-
0001444755
-
-
A. Ricca, C.W. Bauschlicher, J. Phys. Chem. 98 (1994) 12899; A. Ricca, C.W. Bauschlicher, Chem. Phys. Lett. 245 (1995) 150; A. Ricca, C.W. Bauschlicher, Theor. Chim. Acta 92 (1995) 123.
-
(1995)
Chem. Phys. Lett.
, vol.245
, pp. 150
-
-
Ricca, A.1
Bauschlicher, C.W.2
-
40
-
-
21944454332
-
-
A. Ricca, C.W. Bauschlicher, J. Phys. Chem. 98 (1994) 12899; A. Ricca, C.W. Bauschlicher, Chem. Phys. Lett. 245 (1995) 150; A. Ricca, C.W. Bauschlicher, Theor. Chim. Acta 92 (1995) 123.
-
(1995)
Theor. Chim. Acta
, vol.92
, pp. 123
-
-
Ricca, A.1
Bauschlicher, C.W.2
-
41
-
-
0004621259
-
-
C. Adamo, F. Lelj, J. Chem. Phys. 103 (1995) 10605; V. Barone, Chem. Phys. Lett. 233 (1995) 129.
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 10605
-
-
Adamo, C.1
Lelj, F.2
-
42
-
-
0001555202
-
-
C. Adamo, F. Lelj, J. Chem. Phys. 103 (1995) 10605; V. Barone, Chem. Phys. Lett. 233 (1995) 129.
-
(1995)
Chem. Phys. Lett.
, vol.233
, pp. 129
-
-
Barone, V.1
-
47
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh PA
-
Gaussian 94 (Revision B.3 or D.1), 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, C.Y. Peng, P.Y. Ayala, 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, J.A. Pople, Gaussian, Inc., Pittsburgh PA, 1995.
-
(1995)
Gaussian 94 (Revision B.3 or D.1)
-
-
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
Peng, C.Y.16
Ayala, P.Y.17
Wong, M.W.18
Andres, J.L.19
Replogle, E.S.20
Gomperts, R.21
Martin, R.L.22
Fox, D.J.23
Binkley, J.S.24
Defrees, D.J.25
Baker, J.26
Stewart, J.P.27
Head-Gordon, M.28
Gonzalez, C.29
Pople, J.A.30
more..
-
48
-
-
0040485527
-
Spartan 5.0.2a2
-
Inc., Irvine, CA 92715
-
Spartan 5.0.2a2. Wavefunction, Inc., Irvine, CA 92715, 1997.
-
(1997)
Wavefunction
-
-
-
51
-
-
0001464519
-
-
J.-F. Halet, J.-Y. Saillard, R. Lissillour, M.J. McGlinchey, G. Jaouen, Inorg. Chem. 24 (1985) 218; B.E.R. Schilling, R. Hoffmann, J. Am. Chem. Soc. 101 (1979) 3456.
-
(1985)
Inorg. Chem.
, vol.24
, pp. 218
-
-
Halet, J.-F.1
Saillard, J.-Y.2
Lissillour, R.3
McGlinchey, M.J.4
Jaouen, G.5
-
52
-
-
0001677133
-
-
J.-F. Halet, J.-Y. Saillard, R. Lissillour, M.J. McGlinchey, G. Jaouen, Inorg. Chem. 24 (1985) 218; B.E.R. Schilling, R. Hoffmann, J. Am. Chem. Soc. 101 (1979) 3456.
-
(1979)
J. Am. Chem. Soc.
, vol.101
, pp. 3456
-
-
Schilling, B.E.R.1
Hoffmann, R.2
|