-
2
-
-
0000088661
-
-
M. Dewar, W. Thiel, J. Am. Chem. Soc. 99 (1977) 4499; M.J.S. Dewar, C.H. Reynolds, J. Comp. Chem. 2 (1986) 140.
-
(1977)
J. Am. Chem. Soc.
, vol.99
, pp. 4499
-
-
Dewar, M.1
Thiel, W.2
-
4
-
-
84988129057
-
-
J.J.P. Stewart, J. Comp. Chem. 10 (1989) 209; J.J.P. Stewart, J. Comput. Chem. 10 (1989) 209.
-
(1989)
J. Comp. Chem.
, vol.10
, pp. 209
-
-
Stewart, J.J.P.1
-
5
-
-
84988129057
-
-
J.J.P. Stewart, J. Comp. Chem. 10 (1989) 209; J.J.P. Stewart, J. Comput. Chem. 10 (1989) 209.
-
(1989)
J. Comput. Chem.
, vol.10
, pp. 209
-
-
Stewart, J.J.P.1
-
6
-
-
84986450150
-
-
J. Almlof, K. Faegri, K. Korsell, J. Comput. Chem. 3 (1982) 385; D. Cremer, J. Gauss, J. Comput. Chem. 7 (1986) 274; M. Haser, T. Ahlrichs, J. Comput. Chem. 10 (1989) 104.
-
(1982)
J. Comput. Chem.
, vol.3
, pp. 385
-
-
Almlof, J.1
Faegri, K.2
Korsell, K.3
-
7
-
-
84988112869
-
-
J. Almlof, K. Faegri, K. Korsell, J. Comput. Chem. 3 (1982) 385; D. Cremer, J. Gauss, J. Comput. Chem. 7 (1986) 274; M. Haser, T. Ahlrichs, J. Comput. Chem. 10 (1989) 104.
-
(1986)
J. Comput. Chem.
, vol.7
, pp. 274
-
-
Cremer, D.1
Gauss, J.2
-
8
-
-
84988137816
-
-
J. Almlof, K. Faegri, K. Korsell, J. Comput. Chem. 3 (1982) 385; D. Cremer, J. Gauss, J. Comput. Chem. 7 (1986) 274; M. Haser, T. Ahlrichs, J. Comput. Chem. 10 (1989) 104.
-
(1989)
J. Comput. Chem.
, vol.10
, pp. 104
-
-
Haser, M.1
Ahlrichs, T.2
-
9
-
-
0000790079
-
-
See for example: D.L. Strout, G.E. Scuseria, J. Chem. Phys. 1021 (1995) 8448; J.C. Buraut, G.E. Scuseria, M.J. Frish, J. Chem. Phys. 105 (1996) 8969.
-
(1995)
J. Chem. Phys.
, vol.1021
, pp. 8448
-
-
Strout, D.L.1
Scuseria, G.E.2
-
10
-
-
0001222111
-
-
See for example: D.L. Strout, G.E. Scuseria, J. Chem. Phys. 1021 (1995) 8448; J.C. Buraut, G.E. Scuseria, M.J. Frish, J. Chem. Phys. 105 (1996) 8969.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 8969
-
-
Buraut, J.C.1
Scuseria, G.E.2
Frish, M.J.3
-
12
-
-
11444254274
-
-
See for example: C.E. Dateo, T.J. Lee, Spectrochim. Acta 53A (1997) 1065; P. Botschwina, A. Heyl, M. Oswald, T. Hirano, Spectrochim. Acta 53A (1997) 1079; B.J. Persson, P.R. Taylor, T.J. Lee, J. Chem. Phys. 107 (1997) 5051.
-
(1997)
Spectrochim. Acta
, vol.53 A
, pp. 1065
-
-
Dateo, C.E.1
Lee, T.J.2
-
13
-
-
0001188074
-
-
See for example: C.E. Dateo, T.J. Lee, Spectrochim. Acta 53A (1997) 1065; P. Botschwina, A. Heyl, M. Oswald, T. Hirano, Spectrochim. Acta 53A (1997) 1079; B.J. Persson, P.R. Taylor, T.J. Lee, J. Chem. Phys. 107 (1997) 5051.
-
(1997)
Spectrochim. Acta
, vol.53 A
, pp. 1079
-
-
Botschwina, P.1
Heyl, A.2
Oswald, M.3
Hirano, T.4
-
14
-
-
0000931025
-
-
See for example: C.E. Dateo, T.J. Lee, Spectrochim. Acta 53A (1997) 1065; P. Botschwina, A. Heyl, M. Oswald, T. Hirano, Spectrochim. Acta 53A (1997) 1079; B.J. Persson, P.R. Taylor, T.J. Lee, J. Chem. Phys. 107 (1997) 5051.
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 5051
-
-
Persson, B.J.1
Taylor, P.R.2
Lee, T.J.3
-
15
-
-
4243553426
-
-
A.D. Beck, Phys. Rev. A38 (1988) 3098; J.P. Perdew, Phys. Rev. B33 (1986) 8822; 34 (1986) 7406(E); L. Versluis, T. Ziegler, J. Chem. Phys. 88 (1988) 322; L. Fan, T. Ziegler, J. Chem. Phys. 94 (1991) 6057; J.W. Andzelm, E. Wimmer, J. Chem. Phys. 96 (1992) 1280; L. Fan, T. Ziegler, J. Chem. Phys. 95 (1991) 7401; L. Fan, T. Ziegler, J. Chem. Phys. 96 (1992) 9005; A.D. Becke, J. Chem. Phys. 98 (1993) 5648; B.G. Johnson, M.J. Frisch, J. Chem. Phys. 100 (1994) 7429.
-
(1988)
Phys. Rev.
, vol.A38
, pp. 3098
-
-
Beck, A.D.1
-
16
-
-
5944261746
-
-
A.D. Beck, Phys. Rev. A38 (1988) 3098; J.P. Perdew, Phys. Rev. B33 (1986) 8822; 34 (1986) 7406(E); L. Versluis, T. Ziegler, J. Chem. Phys. 88 (1988) 322; L. Fan, T. Ziegler, J. Chem. Phys. 94 (1991) 6057; J.W. Andzelm, E. Wimmer, J. Chem. Phys. 96 (1992) 1280; L. Fan, T. Ziegler, J. Chem. Phys. 95 (1991) 7401; L. Fan, T. Ziegler, J. Chem. Phys. 96 (1992) 9005; A.D. Becke, J. Chem. Phys. 98 (1993) 5648; B.G. Johnson, M.J. Frisch, J. Chem. Phys. 100 (1994) 7429.
-
(1986)
Phys. Rev.
, vol.B33
, pp. 8822
-
-
Perdew, J.P.1
-
17
-
-
4243553426
-
-
A.D. Beck, Phys. Rev. A38 (1988) 3098; J.P. Perdew, Phys. Rev. B33 (1986) 8822; 34 (1986) 7406(E); L. Versluis, T. Ziegler, J. Chem. Phys. 88 (1988) 322; L. Fan, T. Ziegler, J. Chem. Phys. 94 (1991) 6057; J.W. Andzelm, E. Wimmer, J. Chem. Phys. 96 (1992) 1280; L. Fan, T. Ziegler, J. Chem. Phys. 95 (1991) 7401; L. Fan, T. Ziegler, J. Chem. Phys. 96 (1992) 9005; A.D. Becke, J. Chem. Phys. 98 (1993) 5648; B.G. Johnson, M.J. Frisch, J. Chem. Phys. 100 (1994) 7429.
-
(1986)
Phys. Rev.
, vol.34
-
-
-
18
-
-
36549093268
-
-
A.D. Beck, Phys. Rev. A38 (1988) 3098; J.P. Perdew, Phys. Rev. B33 (1986) 8822; 34 (1986) 7406(E); L. Versluis, T. Ziegler, J. Chem. Phys. 88 (1988) 322; L. Fan, T. Ziegler, J. Chem. Phys. 94 (1991) 6057; J.W. Andzelm, E. Wimmer, J. Chem. Phys. 96 (1992) 1280; L. Fan, T. Ziegler, J. Chem. Phys. 95 (1991) 7401; L. Fan, T. Ziegler, J. Chem. Phys. 96 (1992) 9005; A.D. Becke, J. Chem. Phys. 98 (1993) 5648; B.G. Johnson, M.J. Frisch, J. Chem. Phys. 100 (1994) 7429.
-
(1988)
J. Chem. Phys.
, vol.88
, pp. 322
-
-
Versluis, L.1
Ziegler, T.2
-
19
-
-
5544227874
-
-
A.D. Beck, Phys. Rev. A38 (1988) 3098; J.P. Perdew, Phys. Rev. B33 (1986) 8822; 34 (1986) 7406(E); L. Versluis, T. Ziegler, J. Chem. Phys. 88 (1988) 322; L. Fan, T. Ziegler, J. Chem. Phys. 94 (1991) 6057; J.W. Andzelm, E. Wimmer, J. Chem. Phys. 96 (1992) 1280; L. Fan, T. Ziegler, J. Chem. Phys. 95 (1991) 7401; L. Fan, T. Ziegler, J. Chem. Phys. 96 (1992) 9005; A.D. Becke, J. Chem. Phys. 98 (1993) 5648; B.G. Johnson, M.J. Frisch, J. Chem. Phys. 100 (1994) 7429.
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 6057
-
-
Fan, L.1
Ziegler, T.2
-
20
-
-
3342922190
-
-
A.D. Beck, Phys. Rev. A38 (1988) 3098; J.P. Perdew, Phys. Rev. B33 (1986) 8822; 34 (1986) 7406(E); L. Versluis, T. Ziegler, J. Chem. Phys. 88 (1988) 322; L. Fan, T. Ziegler, J. Chem. Phys. 94 (1991) 6057; J.W. Andzelm, E. Wimmer, J. Chem. Phys. 96 (1992) 1280; L. Fan, T. Ziegler, J. Chem. Phys. 95 (1991) 7401; L. Fan, T. Ziegler, J. Chem. Phys. 96 (1992) 9005; A.D. Becke, J. Chem. Phys. 98 (1993) 5648; B.G. Johnson, M.J. Frisch, J. Chem. Phys. 100 (1994) 7429.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 1280
-
-
Andzelm, J.W.1
Wimmer, E.2
-
21
-
-
0041593221
-
-
A.D. Beck, Phys. Rev. A38 (1988) 3098; J.P. Perdew, Phys. Rev. B33 (1986) 8822; 34 (1986) 7406(E); L. Versluis, T. Ziegler, J. Chem. Phys. 88 (1988) 322; L. Fan, T. Ziegler, J. Chem. Phys. 94 (1991) 6057; J.W. Andzelm, E. Wimmer, J. Chem. Phys. 96 (1992) 1280; L. Fan, T. Ziegler, J. Chem. Phys. 95 (1991) 7401; L. Fan, T. Ziegler, J. Chem. Phys. 96 (1992) 9005; A.D. Becke, J. Chem. Phys. 98 (1993) 5648; B.G. Johnson, M.J. Frisch, J. Chem. Phys. 100 (1994) 7429.
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 7401
-
-
Fan, L.1
Ziegler, T.2
-
22
-
-
36449007663
-
-
A.D. Beck, Phys. Rev. A38 (1988) 3098; J.P. Perdew, Phys. Rev. B33 (1986) 8822; 34 (1986) 7406(E); L. Versluis, T. Ziegler, J. Chem. Phys. 88 (1988) 322; L. Fan, T. Ziegler, J. Chem. Phys. 94 (1991) 6057; J.W. Andzelm, E. Wimmer, J. Chem. Phys. 96 (1992) 1280; L. Fan, T. Ziegler, J. Chem. Phys. 95 (1991) 7401; L. Fan, T. Ziegler, J. Chem. Phys. 96 (1992) 9005; A.D. Becke, J. Chem. Phys. 98 (1993) 5648; B.G. Johnson, M.J. Frisch, J. Chem. Phys. 100 (1994) 7429.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 9005
-
-
Fan, L.1
Ziegler, T.2
-
23
-
-
0000189651
-
-
A.D. Beck, Phys. Rev. A38 (1988) 3098; J.P. Perdew, Phys. Rev. B33 (1986) 8822; 34 (1986) 7406(E); L. Versluis, T. Ziegler, J. Chem. Phys. 88 (1988) 322; L. Fan, T. Ziegler, J. Chem. Phys. 94 (1991) 6057; J.W. Andzelm, E. Wimmer, J. Chem. Phys. 96 (1992) 1280; L. Fan, T. Ziegler, J. Chem. Phys. 95 (1991) 7401; L. Fan, T. Ziegler, J. Chem. Phys. 96 (1992) 9005; A.D. Becke, J. Chem. Phys. 98 (1993) 5648; B.G. Johnson, M.J. Frisch, J. Chem. Phys. 100 (1994) 7429.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648
-
-
Becke, A.D.1
-
24
-
-
36449006224
-
-
A.D. Beck, Phys. Rev. A38 (1988) 3098; J.P. Perdew, Phys. Rev. B33 (1986) 8822; 34 (1986) 7406(E); L. Versluis, T. Ziegler, J. Chem. Phys. 88 (1988) 322; L. Fan, T. Ziegler, J. Chem. Phys. 94 (1991) 6057; J.W. Andzelm, E. Wimmer, J. Chem. Phys. 96 (1992) 1280; L. Fan, T. Ziegler, J. Chem. Phys. 95 (1991) 7401; L. Fan, T. Ziegler, J. Chem. Phys. 96 (1992) 9005; A.D. Becke, J. Chem. Phys. 98 (1993) 5648; B.G. Johnson, M.J. Frisch, J. Chem. Phys. 100 (1994) 7429.
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 7429
-
-
Johnson, B.G.1
Frisch, M.J.2
-
26
-
-
0000015387
-
-
Nygaard L., Christen D., Nielsen J.T., Pedersen E.J., Snerling O., Vestergaad E., Sorensen G.O. J. Mol. Struct. 22:1974;401.
-
(1974)
J. Mol. Struct.
, vol.22
, pp. 401
-
-
Nygaard, L.1
Christen, D.2
Nielsen, J.T.3
Pedersen, E.J.4
Snerling, O.5
Vestergaad, E.6
Sorensen, G.O.7
-
29
-
-
0001005854
-
-
T.L. Cour, S.E. Rasmussen, Acta Chem. Scand. 27 (1973) 1845; J. Elguero, C. Rerat, Acta Crystallogr. B26 (1970) 1880; H.W.W. Ehrlich, Acta Crystallogr. 13 (1960) 946.
-
(1973)
Acta Chem. Scand.
, vol.27
, pp. 1845
-
-
Cour, T.L.1
Rasmussen, S.E.2
-
30
-
-
0000069285
-
-
T.L. Cour, S.E. Rasmussen, Acta Chem. Scand. 27 (1973) 1845; J. Elguero, C. Rerat, Acta Crystallogr. B26 (1970) 1880; H.W.W. Ehrlich, Acta Crystallogr. 13 (1960) 946.
-
(1970)
Acta Crystallogr.
, vol.B26
, pp. 1880
-
-
Elguero, J.1
Rerat, C.2
-
31
-
-
0000202755
-
-
T.L. Cour, S.E. Rasmussen, Acta Chem. Scand. 27 (1973) 1845; J. Elguero, C. Rerat, Acta Crystallogr. B26 (1970) 1880; H.W.W. Ehrlich, Acta Crystallogr. 13 (1960) 946.
-
(1960)
Acta Crystallogr.
, vol.13
, pp. 946
-
-
Ehrlich, H.W.W.1
-
42
-
-
37049138700
-
-
A. Zecchina, L. Cerruti, S. Coluccia, E. Borello, J. Chem. Soc., B (1967) 1363.
-
(1967)
J. Chem. Soc., B
, pp. 1363
-
-
Zecchina, A.1
Cerruti, L.2
Coluccia, S.3
Borello, E.4
-
54
-
-
0001206097
-
-
A.-M. Bellocq, C. Perchard, A. Novak, M.-L. Josien, J. Chim. Phys. 62 (1965) 1334; C. Perchard, A.-M. Bellocq, A. Novak, J. Chim. Phys. 62 (1965) 1344.
-
(1965)
J. Chim. Phys.
, vol.62
, pp. 1334
-
-
Bellocq, A.-M.1
Perchard, C.2
Novak, A.3
Josien, M.-L.4
-
55
-
-
0001574330
-
-
A.-M. Bellocq, C. Perchard, A. Novak, M.-L. Josien, J. Chim. Phys. 62 (1965) 1334; C. Perchard, A.-M. Bellocq, A. Novak, J. Chim. Phys. 62 (1965) 1344.
-
(1965)
J. Chim. Phys.
, vol.62
, pp. 1344
-
-
Perchard, C.1
Bellocq, A.-M.2
Novak, A.3
-
58
-
-
36749114128
-
-
Colombo L., Bleckmann P., Schrader B., Schneider R., Plesser Th. J. Chem. Phys. 61:1974;3270.
-
(1974)
J. Chem. Phys.
, vol.61
, pp. 3270
-
-
Colombo, L.1
Bleckmann, P.2
Schrader, B.3
Schneider, R.4
Plesser, Th.5
-
61
-
-
0037838673
-
-
Hyden, London
-
M. Majoube, Proc. 6th Int. Conf. Raman Spectrosc., vol. 2, Hyden, London, 1978, p. 2.
-
(1978)
Proc. 6th Int. Conf. Raman Spectrosc.
, vol.2
, pp. 2
-
-
Majoube, M.1
-
71
-
-
4243448772
-
-
H.R. Zelsmann, P. Excoffon, Y. Marechal, Chem. Phys. Lett. 110 (1984) 285; M. Majoube, G. Vergoten, J. Chem. Phys. 76 (1982) 2838; G.T. Shiau, J.L. Walter, S.S.T. King, Spectrosc. Lett. 8 (1975) 459; L. Colombo, K. Furic, D. Kirin, J. Mol. Spectrosc. 39 (1971) 217; L. Colombo, J. Chem. Phys. 49 (1968) 4688; C. Perchard, A. Novak, J. Chem. Phys. 48 (1968) 3079; H. Zimmermann, Z. Elektrochem. 65 (1961) 821.
-
(1984)
Chem. Phys. Lett.
, vol.110
, pp. 285
-
-
Zelsmann, H.R.1
Excoffon, P.2
Marechal, Y.3
-
72
-
-
0037501130
-
-
H.R. Zelsmann, P. Excoffon, Y. Marechal, Chem. Phys. Lett. 110 (1984) 285; M. Majoube, G. Vergoten, J. Chem. Phys. 76 (1982) 2838; G.T. Shiau, J.L. Walter, S.S.T. King, Spectrosc. Lett. 8 (1975) 459; L. Colombo, K. Furic, D. Kirin, J. Mol. Spectrosc. 39 (1971) 217; L. Colombo, J. Chem. Phys. 49 (1968) 4688; C. Perchard, A. Novak, J. Chem. Phys. 48 (1968) 3079; H. Zimmermann, Z. Elektrochem. 65 (1961) 821.
-
(1982)
J. Chem. Phys.
, vol.76
, pp. 2838
-
-
Majoube, M.1
Vergoten, G.2
-
73
-
-
0038176293
-
-
H.R. Zelsmann, P. Excoffon, Y. Marechal, Chem. Phys. Lett. 110 (1984) 285; M. Majoube, G. Vergoten, J. Chem. Phys. 76 (1982) 2838; G.T. Shiau, J.L. Walter, S.S.T. King, Spectrosc. Lett. 8 (1975) 459; L. Colombo, K. Furic, D. Kirin, J. Mol. Spectrosc. 39 (1971) 217; L. Colombo, J. Chem. Phys. 49 (1968) 4688; C. Perchard, A. Novak, J. Chem. Phys. 48 (1968) 3079; H. Zimmermann, Z. Elektrochem. 65 (1961) 821.
-
(1975)
Spectrosc. Lett.
, vol.8
, pp. 459
-
-
Shiau, G.T.1
Walter, J.L.2
King, S.S.T.3
-
74
-
-
0038515099
-
-
H.R. Zelsmann, P. Excoffon, Y. Marechal, Chem. Phys. Lett. 110 (1984) 285; M. Majoube, G. Vergoten, J. Chem. Phys. 76 (1982) 2838; G.T. Shiau, J.L. Walter, S.S.T. King, Spectrosc. Lett. 8 (1975) 459; L. Colombo, K. Furic, D. Kirin, J. Mol. Spectrosc. 39 (1971) 217; L. Colombo, J. Chem. Phys. 49 (1968) 4688; C. Perchard, A. Novak, J. Chem. Phys. 48 (1968) 3079; H. Zimmermann, Z. Elektrochem. 65 (1961) 821.
-
(1971)
J. Mol. Spectrosc.
, vol.39
, pp. 217
-
-
Colombo, L.1
Furic, K.2
Kirin, D.3
-
75
-
-
4243448772
-
-
H.R. Zelsmann, P. Excoffon, Y. Marechal, Chem. Phys. Lett. 110 (1984) 285; M. Majoube, G. Vergoten, J. Chem. Phys. 76 (1982) 2838; G.T. Shiau, J.L. Walter, S.S.T. King, Spectrosc. Lett. 8 (1975) 459; L. Colombo, K. Furic, D. Kirin, J. Mol. Spectrosc. 39 (1971) 217; L. Colombo, J. Chem. Phys. 49 (1968) 4688; C. Perchard, A. Novak, J. Chem. Phys. 48 (1968) 3079; H. Zimmermann, Z. Elektrochem. 65 (1961) 821.
-
(1968)
J. Chem. Phys.
, vol.49
, pp. 4688
-
-
Colombo, L.1
-
76
-
-
0006794643
-
-
H.R. Zelsmann, P. Excoffon, Y. Marechal, Chem. Phys. Lett. 110 (1984) 285; M. Majoube, G. Vergoten, J. Chem. Phys. 76 (1982) 2838; G.T. Shiau, J.L. Walter, S.S.T. King, Spectrosc. Lett. 8 (1975) 459; L. Colombo, K. Furic, D. Kirin, J. Mol. Spectrosc. 39 (1971) 217; L. Colombo, J. Chem. Phys. 49 (1968) 4688; C. Perchard, A. Novak, J. Chem. Phys. 48 (1968) 3079; H. Zimmermann, Z. Elektrochem. 65 (1961) 821.
-
(1968)
J. Chem. Phys.
, vol.48
, pp. 3079
-
-
Perchard, C.1
Novak, A.2
-
77
-
-
4243448772
-
-
H.R. Zelsmann, P. Excoffon, Y. Marechal, Chem. Phys. Lett. 110 (1984) 285; M. Majoube, G. Vergoten, J. Chem. Phys. 76 (1982) 2838; G.T. Shiau, J.L. Walter, S.S.T. King, Spectrosc. Lett. 8 (1975) 459; L. Colombo, K. Furic, D. Kirin, J. Mol. Spectrosc. 39 (1971) 217; L. Colombo, J. Chem. Phys. 49 (1968) 4688; C. Perchard, A. Novak, J. Chem. Phys. 48 (1968) 3079; H. Zimmermann, Z. Elektrochem. 65 (1961) 821.
-
(1961)
Z. Elektrochem.
, vol.65
, pp. 821
-
-
Zimmermann, H.1
-
82
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh, PA
-
M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, GAUSSIAN-98, Revision A.6, Gaussian, Inc., Pittsburgh, PA, 1998.
-
(1998)
GAUSSIAN-98, Revision A.6
-
-
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..
-
86
-
-
36849115659
-
-
R. Ditchfield, W.J. Hehre, J.A. Pople, J. Chem. Phys. 54 (1971) 724; W.J. Hehre, R. Ditchfield, J.A. Pople, J. Chem. Phys. 56 (1972) 2257; P.C. Hariharan, J.A. Pople, Mol. Phys. 27 (1974) 209; M.S. Gordon, Chem. Phys. Lett. 76 (1980) 163; P.C. Hariharan, J.A. Pople, Theo. Chem. Acta 28 (1973) 213; R.C. Binning Jr., L.A. Curtiss, J. Comp. Chem. 11 (1990) 1206.
-
(1971)
J. Chem. Phys.
, vol.54
, pp. 724
-
-
Ditchfield, R.1
Hehre, W.J.2
Pople, J.A.3
-
87
-
-
0347170005
-
-
R. Ditchfield, W.J. Hehre, J.A. Pople, J. Chem. Phys. 54 (1971) 724; W.J. Hehre, R. Ditchfield, J.A. Pople, J. Chem. Phys. 56 (1972) 2257; P.C. Hariharan, J.A. Pople, Mol. Phys. 27 (1974) 209; M.S. Gordon, Chem. Phys. Lett. 76 (1980) 163; P.C. Hariharan, J.A. Pople, Theo. Chem. Acta 28 (1973) 213; R.C. Binning Jr., L.A. Curtiss, J. Comp. Chem. 11 (1990) 1206.
-
(1972)
J. Chem. Phys.
, vol.56
, pp. 2257
-
-
Hehre, W.J.1
Ditchfield, R.2
Pople, J.A.3
-
88
-
-
0000812163
-
-
R. Ditchfield, W.J. Hehre, J.A. Pople, J. Chem. Phys. 54 (1971) 724; W.J. Hehre, R. Ditchfield, J.A. Pople, J. Chem. Phys. 56 (1972) 2257; P.C. Hariharan, J.A. Pople, Mol. Phys. 27 (1974) 209; M.S. Gordon, Chem. Phys. Lett. 76 (1980) 163; P.C. Hariharan, J.A. Pople, Theo. Chem. Acta 28 (1973) 213; R.C. Binning Jr., L.A. Curtiss, J. Comp. Chem. 11 (1990) 1206.
-
(1974)
Mol. Phys.
, vol.27
, pp. 209
-
-
Hariharan, P.C.1
Pople, J.A.2
-
89
-
-
85022583881
-
-
R. Ditchfield, W.J. Hehre, J.A. Pople, J. Chem. Phys. 54 (1971) 724; W.J. Hehre, R. Ditchfield, J.A. Pople, J. Chem. Phys. 56 (1972) 2257; P.C. Hariharan, J.A. Pople, Mol. Phys. 27 (1974) 209; M.S. Gordon, Chem. Phys. Lett. 76 (1980) 163; P.C. Hariharan, J.A. Pople, Theo. Chem. Acta 28 (1973) 213; R.C. Binning Jr., L.A. Curtiss, J. Comp. Chem. 11 (1990) 1206.
-
(1980)
Chem. Phys. Lett.
, vol.76
, pp. 163
-
-
Gordon, M.S.1
-
90
-
-
33748545144
-
-
R. Ditchfield, W.J. Hehre, J.A. Pople, J. Chem. Phys. 54 (1971) 724; W.J. Hehre, R. Ditchfield, J.A. Pople, J. Chem. Phys. 56 (1972) 2257; P.C. Hariharan, J.A. Pople, Mol. Phys. 27 (1974) 209; M.S. Gordon, Chem. Phys. Lett. 76 (1980) 163; P.C. Hariharan, J.A. Pople, Theo. Chem. Acta 28 (1973) 213; R.C. Binning Jr., L.A. Curtiss, J. Comp. Chem. 11 (1990) 1206.
-
(1973)
Theo. Chem. Acta
, vol.28
, pp. 213
-
-
Hariharan, P.C.1
Pople, J.A.2
-
91
-
-
84934460107
-
-
R. Ditchfield, W.J. Hehre, J.A. Pople, J. Chem. Phys. 54 (1971) 724; W.J. Hehre, R. Ditchfield, J.A. Pople, J. Chem. Phys. 56 (1972) 2257; P.C. Hariharan, J.A. Pople, Mol. Phys. 27 (1974) 209; M.S. Gordon, Chem. Phys. Lett. 76 (1980) 163; P.C. Hariharan, J.A. Pople, Theo. Chem. Acta 28 (1973) 213; R.C. Binning Jr., L.A. Curtiss, J. Comp. Chem. 11 (1990) 1206.
-
(1990)
J. Comp. Chem.
, vol.11
, pp. 1206
-
-
Binning R.C., Jr.1
Curtiss, L.A.2
-
92
-
-
3843146349
-
-
D.E. Woon, T.H. Dunning Jr., J. Chem. Phys. 98 (1993) 1358; R.A. Kendall, T.H. Dunning Jr., R.J. Harrison, J. Chem. Phys. 96 (1992) 6796; T.H. Dunning Jr., J. Chem. Phys. 90 (1989) 1007; K.A. Peterson, D.E. Woon, T.H. Dunning Jr., J. Chem. Phys. 100 (1994) 7410; A. Wilson, T. van Mourik, T.H. Dunning Jr., J. Mol. Struct. (Theochem.) 388 (1997) 339.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1358
-
-
Woon, D.E.1
Dunning T.H., Jr.2
-
93
-
-
4143095330
-
-
D.E. Woon, T.H. Dunning Jr., J. Chem. Phys. 98 (1993) 1358; R.A. Kendall, T.H. Dunning Jr., R.J. Harrison, J. Chem. Phys. 96 (1992) 6796; T.H. Dunning Jr., J. Chem. Phys. 90 (1989) 1007; K.A. Peterson, D.E. Woon, T.H. Dunning Jr., J. Chem. Phys. 100 (1994) 7410; A. Wilson, T. van Mourik, T.H. Dunning Jr., J. Mol. Struct. (Theochem.) 388 (1997) 339.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 6796
-
-
Kendall, R.A.1
Dunning T.H., Jr.2
Harrison, R.J.3
-
94
-
-
33746614482
-
-
D.E. Woon, T.H. Dunning Jr., J. Chem. Phys. 98 (1993) 1358; R.A. Kendall, T.H. Dunning Jr., R.J. Harrison, J. Chem. Phys. 96 (1992) 6796; T.H. Dunning Jr., J. Chem. Phys. 90 (1989) 1007; K.A. Peterson, D.E. Woon, T.H. Dunning Jr., J. Chem. Phys. 100 (1994) 7410; A. Wilson, T. van Mourik, T.H. Dunning Jr., J. Mol. Struct. (Theochem.) 388 (1997) 339.
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007
-
-
Dunning T.H., Jr.1
-
95
-
-
0010408411
-
-
D.E. Woon, T.H. Dunning Jr., J. Chem. Phys. 98 (1993) 1358; R.A. Kendall, T.H. Dunning Jr., R.J. Harrison, J. Chem. Phys. 96 (1992) 6796; T.H. Dunning Jr., J. Chem. Phys. 90 (1989) 1007; K.A. Peterson, D.E. Woon, T.H. Dunning Jr., J. Chem. Phys. 100 (1994) 7410; A. Wilson, T. van Mourik, T.H. Dunning Jr., J. Mol. Struct. (Theochem.) 388 (1997) 339.
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 7410
-
-
Peterson, K.A.1
Woon, D.E.2
Dunning T.H., Jr.3
-
96
-
-
0041536947
-
-
D.E. Woon, T.H. Dunning Jr., J. Chem. Phys. 98 (1993) 1358; R.A. Kendall, T.H. Dunning Jr., R.J. Harrison, J. Chem. Phys. 96 (1992) 6796; T.H. Dunning Jr., J. Chem. Phys. 90 (1989) 1007; K.A. Peterson, D.E. Woon, T.H. Dunning Jr., J. Chem. Phys. 100 (1994) 7410; A. Wilson, T. van Mourik, T.H. Dunning Jr., J. Mol. Struct. (Theochem.) 388 (1997) 339.
-
(1997)
J. Mol. Struct. (Theochem.)
, vol.388
, pp. 339
-
-
Wilson, A.1
Van Mourik, T.2
Dunning T.H., Jr.3
-
98
-
-
0001685342
-
-
H.F. Schaefer III (Ed.), New York
-
P. Pulay, in: H.F. Schaefer III (Ed.), Application of Electronic Structure Theory, Plenum, New York, 1977, p. 153; G. Fogarasi, P. Pulay, in: J.P. Durig (Ed.), Vibrational Spectra and Structure, vol. 14, Elsevier, New York, 1985, p. 125.
-
(1977)
Application of Electronic Structure Theory, Plenum
, pp. 153
-
-
Pulay, P.1
-
99
-
-
0000566207
-
-
J.P. Durig (Ed.), Elsevier, New York
-
P. Pulay, in: H.F. Schaefer III (Ed.), Application of Electronic Structure Theory, Plenum, New York, 1977, p. 153; G. Fogarasi, P. Pulay, in: J.P. Durig (Ed.), Vibrational Spectra and Structure, vol. 14, Elsevier, New York, 1985, p. 125.
-
(1985)
Vibrational Spectra and Structure
, vol.14
, pp. 125
-
-
Fogarasi, G.1
Pulay, P.2
-
102
-
-
0038515094
-
-
Technical Reports No. 231-64, 1964
-
J.H. Schnachtschneider, Technical Reports No. 231-64, 1964; Technical Reports No. 57-65, Shell Development Co., CA, 1965.
-
-
-
Schnachtschneider, J.H.1
-
103
-
-
0038176288
-
-
Technical Reports No. 57-65, Shell Development Co., CA, 1965.
-
J.H. Schnachtschneider, Technical Reports No. 231-64, 1964; Technical Reports No. 57-65, Shell Development Co., CA, 1965.
-
-
-
-
105
-
-
0038515092
-
-
Gaussian, Inc., Pittsburgh, PA, USA.
-
GAUSSVIEW, Version 2.1, Gaussian, Inc., Pittsburgh, PA, USA.
-
Gaussview, Version 2.1
-
-
-
106
-
-
84986467031
-
-
Llamas-Saiz A.L., Foces-Foces C., Mo O., Yanez M., Elguero E., Elguero J. J. Comput. Chem. 16:1995;263.
-
(1995)
J. Comput. Chem.
, vol.16
, pp. 263
-
-
Llamas-Saiz, A.L.1
Foces-Foces, C.2
Mo, O.3
Yanez, M.4
Elguero, E.5
Elguero, J.6
-
107
-
-
0000534036
-
-
Hargittai I., Brunvoll J., Foces-Foces C., Llamas-Saiz A.L., Elguero J. J. Mol. Struct. 291:1993;211.
-
(1993)
J. Mol. Struct.
, vol.291
, pp. 211
-
-
Hargittai, I.1
Brunvoll, J.2
Foces-Foces, C.3
Llamas-Saiz, A.L.4
Elguero, J.5
-
108
-
-
0037501126
-
-
CA: 80:107758g
-
R.S. Nasibullin, R.G. Latypova, V.S. Troitskaya, V.G. Vinokurov, N.M. Pozdeev, Zh. Strukt. Khim. 15 (1974) 47 (CA: 80:107758g); G.L. Blackman, R.D. Brown, F.R. Burden, A. Mishra, J. Mol. Struct. 9 (1971) 465; G.L. Blackman, R.D. Brown, F.R. Burden, J. Mol. Spectrosc. 36 (1970) 528.
-
(1974)
Zh. Strukt. Khim.
, vol.15
, pp. 47
-
-
Nasibullin, R.S.1
Latypova, R.G.2
Troitskaya, V.S.3
Vinokurov, V.G.4
Pozdeev, N.M.5
-
109
-
-
0037501123
-
-
R.S. Nasibullin, R.G. Latypova, V.S. Troitskaya, V.G. Vinokurov, N.M. Pozdeev, Zh. Strukt. Khim. 15 (1974) 47 (CA: 80:107758g); G.L. Blackman, R.D. Brown, F.R. Burden, A. Mishra, J. Mol. Struct. 9 (1971) 465; G.L. Blackman, R.D. Brown, F.R. Burden, J. Mol. Spectrosc. 36 (1970) 528.
-
(1971)
J. Mol. Struct.
, vol.9
, pp. 465
-
-
Blackman, G.L.1
Brown, R.D.2
Burden, F.R.3
Mishra, A.4
-
110
-
-
0037501125
-
-
R.S. Nasibullin, R.G. Latypova, V.S. Troitskaya, V.G. Vinokurov, N.M. Pozdeev, Zh. Strukt. Khim. 15 (1974) 47 (CA: 80:107758g); G.L. Blackman, R.D. Brown, F.R. Burden, A. Mishra, J. Mol. Struct. 9 (1971) 465; G.L. Blackman, R.D. Brown, F.R. Burden, J. Mol. Spectrosc. 36 (1970) 528.
-
(1970)
J. Mol. Spectrosc.
, vol.36
, pp. 528
-
-
Blackman, G.L.1
Brown, R.D.2
Burden, F.R.3
-
111
-
-
4243833032
-
-
T.-K. Ha, Chem. Phys. Lett. 37 (1976) 315; E. Kochanski, J.M. Lehn, Chem. Phys. Lett. 4 (1969) 75.
-
(1976)
Chem. Phys. Lett.
, vol.37
, pp. 315
-
-
Ha, T.-K.1
|