-
1
-
-
0024297762
-
-
Thanabal, V.; La Mar, G. N.; de Ropp, J. S. Biochemistry 1988, 27, 5400-5407.
-
(1988)
Biochemistry
, vol.27
, pp. 5400-5407
-
-
Thanabal, V.1
La Mar, G.N.2
De Ropp, J.S.3
-
3
-
-
0030780270
-
-
Gajhede, M.; Schuller, D. J.; Henriksen, A.; Smith, A. T.; Poulos, T. L. Nat. Struct. Biol. 1997, 4, 1032-1038.
-
(1997)
Nat. Struct. Biol.
, vol.4
, pp. 1032-1038
-
-
Gajhede, M.1
Schuller, D.J.2
Henriksen, A.3
Smith, A.T.4
Poulos, T.L.5
-
5
-
-
0001542849
-
-
Boso, B.; Lang, G.; McMurry, T. J.; Groves, J. T. J. Chem. Phys. 1983, 79, 1122-1126.
-
(1983)
J. Chem. Phys.
, vol.79
, pp. 1122-1126
-
-
Boso, B.1
Lang, G.2
McMurry, T.J.3
Groves, J.T.4
-
6
-
-
0001393113
-
-
Mandon, D.; Weiss, R.; Jayaraj, K.; Gold, A.; Terner, J.; Bill, E.; Trautwein, A. X. Inorg. Chem. 1992, 31, 4404-4409.
-
(1992)
Inorg. Chem.
, vol.31
, pp. 4404-4409
-
-
Mandon, D.1
Weiss, R.2
Jayaraj, K.3
Gold, A.4
Terner, J.5
Bill, E.6
Trautwein, A.X.7
-
7
-
-
0000999094
-
-
Paulsen, H.; Muther, M.; Grodzicki, M.; Trautwein, A. X.; Bill, E. Bull. Soc. Chim. Fr. 1996, 133, 703-710.
-
(1996)
Bull. Soc. Chim. Fr.
, vol.133
, pp. 703-710
-
-
Paulsen, H.1
Muther, M.2
Grodzicki, M.3
Trautwein, A.X.4
Bill, E.5
-
8
-
-
0000169326
-
-
Fujii, H.; Yoshimura, T.; Kamada, H. Inorg. Chem. 1996, 35, 2373-2377.
-
(1996)
Inorg. Chem.
, vol.35
, pp. 2373-2377
-
-
Fujii, H.1
Yoshimura, T.2
Kamada, H.3
-
9
-
-
0001595329
-
-
Weiss, R.; Mandon, D.; Wolter, T.; Trautwein, A. X.; Muther, M.; Bill, E.; Gold, A.; Jayaraj, K.; Terner, J. J. Biol. Inorg. Chem. 1996, 1, 377-383.
-
(1996)
J. Biol. Inorg. Chem.
, vol.1
, pp. 377-383
-
-
Weiss, R.1
Mandon, D.2
Wolter, T.3
Trautwein, A.X.4
Muther, M.5
Bill, E.6
Gold, A.7
Jayaraj, K.8
Terner, J.9
-
10
-
-
0021770913
-
-
Schulz, C. E.; Rutter, R.; Sage, J. T.; Debrunner, P.; Hager, L. P. Biochemistry 1984, 23, 4743-4754.
-
(1984)
Biochemistry
, vol.23
, pp. 4743-4754
-
-
Schulz, C.E.1
Rutter, R.2
Sage, J.T.3
Debrunner, P.4
Hager, L.P.5
-
12
-
-
0028913020
-
-
Patterson, W. R.; Poulos, T. L.; Goodin, D. B. Biochemistry 1995, 34, 4342-4345.
-
(1995)
Biochemistry
, vol.34
, pp. 4342-4345
-
-
Patterson, W.R.1
Poulos, T.L.2
Goodin, D.B.3
-
13
-
-
0021766658
-
-
Rutter, R.; Hager, L. P.; Dhonau, H.; Hendrich, H.; Valentine, M.; Debrunner, P. Biochemistry 1984, 23, 6809-6816.
-
(1984)
Biochemistry
, vol.23
, pp. 6809-6816
-
-
Rutter, R.1
Hager, L.P.2
Dhonau, H.3
Hendrich, H.4
Valentine, M.5
Debrunner, P.6
-
14
-
-
0342663316
-
-
Reference deleted in press
-
Reference deleted in press.
-
-
-
-
15
-
-
0040017322
-
-
Loew, G. H.; Axe, F. U.; Collins, J. R.; Du, P. Inorg. Chem. 1991, 30, 2291-2294.
-
(1991)
Inorg. Chem.
, vol.30
, pp. 2291-2294
-
-
Loew, G.H.1
Axe, F.U.2
Collins, J.R.3
Du, P.4
-
17
-
-
0033520695
-
-
Wirstam, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J. Am. Chem. Soc. 1999, 121, 10178-10185.
-
(1999)
J. Am. Chem. Soc.
, vol.121
, pp. 10178-10185
-
-
Wirstam, M.1
Blomberg, M.R.A.2
Siegbahn, P.E.M.3
-
18
-
-
0027399907
-
-
Edwards, S. L.; Raag, R.; Wariishi, H.; Gold, M. H.; Poulos, T. L. P. Natl. Acad. Sci. 1993, 90, 750-754.
-
(1993)
P. Natl. Acad. Sci.
, vol.90
, pp. 750-754
-
-
Edwards, S.L.1
Raag, R.2
Wariishi, H.3
Gold, M.H.4
Poulos, T.L.5
-
19
-
-
0030584653
-
-
Schuller, D. J.; Ban, N.; van Huystee, R. B.; McPherson, A.; Poulos, T. L. Structure 1996, 4, 311-321.
-
(1996)
Structure
, vol.4
, pp. 311-321
-
-
Schuller, D.J.1
Ban, N.2
Van Huystee, R.B.3
McPherson, A.4
Poulos, T.L.5
-
20
-
-
0027957704
-
-
Kunishima, N.; Fukuyama, K.; Matsubara, H. J. Mol. Biol. 1994, 235, 331-344.
-
(1994)
J. Mol. Biol.
, vol.235
, pp. 331-344
-
-
Kunishima, N.1
Fukuyama, K.2
Matsubara, H.3
-
22
-
-
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.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; 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 E.2): Gaussian, Inc.: Pittsburgh, PA, 1995.
-
(1995)
Gaussian 94 (Revision E.2)
-
-
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
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.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, 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.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
-
24
-
-
0001514067
-
-
Chandrasekhar, J.; Andrade, J. G.; Schleyer, P. v. R. J. Am. Chem. Soc. 1981, 103, 5609-5612.
-
(1981)
J. Am. Chem. Soc.
, vol.103
, pp. 5609-5612
-
-
Chandrasekhar, J.1
Andrade, J.G.2
Schleyer, P.V.R.3
-
26
-
-
26844534384
-
-
In Gaussian 94 the 6-311G basis set includes the 6-311G basis for first-row atoms (Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650-654). the McLean-Chandler (12s,9p) → (621111,52111) basis for second row atoms with the negative ion sets for P. S. and C1 (McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639-5648), and the Wachters-Hay all electron basis set for the first transition row (Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033-1036; Hay, P. J. J. Chem. Phys. 1977, 66, 4377-4384), using the scaling factors of Raghavachari and trucks (Raghavachari, K.; Trucks, G. W. J. Chem. Phys. 1989, 91, 1062-1065.)
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 650-654
-
-
Krishnan, R.1
Binkley, J.S.2
Seeger, R.3
Pople, J.A.4
-
27
-
-
0141509423
-
-
In Gaussian 94 the 6-311G basis set includes the 6-311G basis for first-row atoms (Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650-654). the McLean-Chandler (12s,9p) → (621111,52111) basis for second row atoms with the negative ion sets for P. S. and C1 (McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639-5648), and the Wachters-Hay all electron basis set for the first transition row (Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033-1036; Hay, P. J. J. Chem. Phys. 1977, 66, 4377-4384), using the scaling factors of Raghavachari and trucks (Raghavachari, K.; Trucks, G. W. J. Chem. Phys. 1989, 91, 1062-1065.)
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 5639-5648
-
-
McLean, A.D.1
Chandler, G.S.2
-
28
-
-
0005867244
-
-
In Gaussian 94 the 6-311G basis set includes the 6-311G basis for first-row atoms (Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650-654). the McLean-Chandler (12s,9p) → (621111,52111) basis for second row atoms with the negative ion sets for P. S. and C1 (McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639-5648), and the Wachters-Hay all electron basis set for the first transition row (Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033-1036; Hay, P. J. J. Chem. Phys. 1977, 66, 4377-4384), using the scaling factors of Raghavachari and trucks (Raghavachari, K.; Trucks, G. W. J. Chem. Phys. 1989, 91, 1062-1065.)
-
(1970)
J. Chem. Phys.
, vol.52
, pp. 1033-1036
-
-
Wachters, A.J.H.1
-
29
-
-
10144223417
-
-
In Gaussian 94 the 6-311G basis set includes the 6-311G basis for first-row atoms (Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650-654). the McLean-Chandler (12s,9p) → (621111,52111) basis for second row atoms with the negative ion sets for P. S. and C1 (McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639-5648), and the Wachters-Hay all electron basis set for the first transition row (Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033-1036; Hay, P. J. J. Chem. Phys. 1977, 66, 4377-4384), using the scaling factors of Raghavachari and trucks (Raghavachari, K.; Trucks, G. W. J. Chem. Phys. 1989, 91, 1062-1065.)
-
(1977)
J. Chem. Phys.
, vol.66
, pp. 4377-4384
-
-
Hay, P.J.1
-
30
-
-
21544443397
-
-
In Gaussian 94 the 6-311G basis set includes the 6-311G basis for first-row atoms (Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650-654). the McLean-Chandler (12s,9p) → (621111,52111) basis for second row atoms with the negative ion sets for P. S. and C1 (McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639-5648), and the Wachters-Hay all electron basis set for the first transition row (Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033-1036; Hay, P. J. J. Chem. Phys. 1977, 66, 4377-4384), using the scaling factors of Raghavachari and trucks (Raghavachari, K.; Trucks, G. W. J. Chem. Phys. 1989, 91, 1062-1065.)
-
(1989)
J. Chem. Phys.
, vol.91
, pp. 1062-1065
-
-
Raghavachari, K.1
Trucks, G.W.2
-
32
-
-
0031587459
-
-
Kuramochi, H.; Noodleman, L.; Case, D. A. J. Am. Chem. Soc. 1997, 119, 11442-11451.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 11442-11451
-
-
Kuramochi, H.1
Noodleman, L.2
Case, D.A.3
-
33
-
-
0342663315
-
-
Natural orbitals are obtained by diagonalizing the SCF density matrix
-
Natural orbitals are obtained by diagonalizing the SCF density matrix.
-
-
-
-
37
-
-
0343097616
-
-
4h symmetry, even though their symmetry may be lower
-
4h symmetry, even though their symmetry may be lower.
-
-
-
-
40
-
-
0002374259
-
-
Ayougou, K.; Mandon, D.; Fischer, J.; Weiss, R.; Muther, M.; Schunemann, V.; Trautwein, A. X.; Bill, E.; Terner, J.; Jayaraj, K.; Gold, A.; Austin, R. N. Chem. Eur. J. 1996, 2, 1159-1163.
-
(1996)
Chem. Eur. J.
, vol.2
, pp. 1159-1163
-
-
Ayougou, K.1
Mandon, D.2
Fischer, J.3
Weiss, R.4
Muther, M.5
Schunemann, V.6
Trautwein, A.X.7
Bill, E.8
Terner, J.9
Jayaraj, K.10
Gold, A.11
Austin, R.N.12
-
41
-
-
0001005681
-
-
Fujii, H.; Yoshimura, T.; Kamada, H. Inorg. Chem. 1997, 36, 6142-6143.
-
(1997)
Inorg. Chem.
, vol.36
, pp. 6142-6143
-
-
Fujii, H.1
Yoshimura, T.2
Kamada, H.3
-
42
-
-
0342663313
-
-
Diffuse functions were not included on carbon
-
Diffuse functions were not included on carbon.
-
-
-
-
43
-
-
33845376272
-
-
Penner-Hahn, J. E.; Eble, K. S.; McMurry, T. J.; Renner, M.; Balch, A. L.; Groves, J. T.; Dawson, J. H.; Hodgson, K. O. J. Am. Chem. Soc. 1986, 108, 7819-7825.
-
(1986)
J. Am. Chem. Soc.
, vol.108
, pp. 7819-7825
-
-
Penner-Hahn, J.E.1
Eble, K.S.2
McMurry, T.J.3
Renner, M.4
Balch, A.L.5
Groves, J.T.6
Dawson, J.H.7
Hodgson, K.O.8
-
44
-
-
0342663314
-
-
Unpublished
-
Green, M. T. Unpublished.
-
-
-
Green, M.T.1
-
45
-
-
0000863667
-
-
Ueyama, N.; Oku, H.; Kondo, M.; Okamura, T.; Yoshinaga, N.; Nakamura, A. Inorg. Chem. 1996, 35, 643-650.
-
(1996)
Inorg. Chem.
, vol.35
, pp. 643-650
-
-
Ueyama, N.1
Oku, H.2
Kondo, M.3
Okamura, T.4
Yoshinaga, N.5
Nakamura, A.6
-
46
-
-
4043060022
-
-
Antony, J.; Grodzicki, M.; Trautwein, A. X. J. Phys. Chem. A 1997, 101, 2692-2701.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 2692-2701
-
-
Antony, J.1
Grodzicki, M.2
Trautwein, A.X.3
-
48
-
-
0029646104
-
-
Sundaramoorthy, M.; Terner, J.; Poulos, T. L. Structure 1995, 3, 1367-1377.
-
(1995)
Structure
, vol.3
, pp. 1367-1377
-
-
Sundaramoorthy, M.1
Terner, J.2
Poulos, T.L.3
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