-
6
-
-
36449003296
-
-
For MCSCF calculation: (a) K. V. Mikkelsen, A. Cesar, H. Ågren, and H. J. A. Jensen, J. Chem. Phys. 103, 9010 (1995); (b) R. R. Pappalardo, M. Reguero, M. A. Robb, and M. Frisch, Chem. Phys. Lett. 212, 12 (1993); (c) L. Serrano-Andrés, M. P. Fülscher, and G. Karlström, Int. J. Quantum Chem. 65, 167 (1997).
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 9010
-
-
Mikkelsen, K.V.1
Cesar, A.2
Ågren, H.3
Jensen, H.J.A.4
-
7
-
-
26544465632
-
-
For MCSCF calculation: (a) K. V. Mikkelsen, A. Cesar, H. Ågren, and H. J. A. Jensen, J. Chem. Phys. 103, 9010 (1995); (b) R. R. Pappalardo, M. Reguero, M. A. Robb, and M. Frisch, Chem. Phys. Lett. 212, 12 (1993); (c) L. Serrano-Andrés, M. P. Fülscher, and G. Karlström, Int. J. Quantum Chem. 65, 167 (1997).
-
(1993)
Chem. Phys. Lett.
, vol.212
, pp. 12
-
-
Pappalardo, R.R.1
Reguero, M.2
Robb, M.A.3
Frisch, M.4
-
8
-
-
0001022972
-
-
For MCSCF calculation: (a) K. V. Mikkelsen, A. Cesar, H. Ågren, and H. J. A. Jensen, J. Chem. Phys. 103, 9010 (1995); (b) R. R. Pappalardo, M. Reguero, M. A. Robb, and M. Frisch, Chem. Phys. Lett. 212, 12 (1993); (c) L. Serrano-Andrés, M. P. Fülscher, and G. Karlström, Int. J. Quantum Chem. 65, 167 (1997).
-
(1997)
Int. J. Quantum Chem.
, vol.65
, pp. 167
-
-
Serrano-Andrés, L.1
Fülscher, M.P.2
Karlström, G.3
-
9
-
-
84962469667
-
-
For DFT calculations: (a) M. F. Ruiz-Lopez, F. Bohr, M. T. C. Martinis Costa, and D. Rinaldi, Chem. Phys. 221, 109 (1994); (b) J. L. Chen, A. Noodleman, D. A. Case, and D. Bushford, J. Phys. Chem. 98, 11059 (1994); (c) T. N. Truong and E. V. Stefanovich, Chem. Phys. Lett. 240, 253 (1995); (d) J. Andzelm, C. Kolmel, and A. Klamt, J. Chem. Phys. 103, 9312 (1995); (e) T. Zhu, J. Li, C. J. Cramer, and D. G. Truhlar, ibid. 109, 9117 (1998).
-
(1994)
Chem. Phys.
, vol.221
, pp. 109
-
-
Ruiz-Lopez, M.F.1
Bohr, F.2
Martinis Costa, M.T.C.3
Rinaldi, D.4
-
10
-
-
33751159055
-
-
For DFT calculations: (a) M. F. Ruiz-Lopez, F. Bohr, M. T. C. Martinis Costa, and D. Rinaldi, Chem. Phys. 221, 109 (1994); (b) J. L. Chen, A. Noodleman, D. A. Case, and D. Bushford, J. Phys. Chem. 98, 11059 (1994); (c) T. N. Truong and E. V. Stefanovich, Chem. Phys. Lett. 240, 253 (1995); (d) J. Andzelm, C. Kolmel, and A. Klamt, J. Chem. Phys. 103, 9312 (1995); (e) T. Zhu, J. Li, C. J. Cramer, and D. G. Truhlar, ibid. 109, 9117 (1998).
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 11059
-
-
Chen, J.L.1
Noodleman, A.2
Case, D.A.3
Bushford, D.4
-
11
-
-
84961974166
-
-
For DFT calculations: (a) M. F. Ruiz-Lopez, F. Bohr, M. T. C. Martinis Costa, and D. Rinaldi, Chem. Phys. 221, 109 (1994); (b) J. L. Chen, A. Noodleman, D. A. Case, and D. Bushford, J. Phys. Chem. 98, 11059 (1994); (c) T. N. Truong and E. V. Stefanovich, Chem. Phys. Lett. 240, 253 (1995); (d) J. Andzelm, C. Kolmel, and A. Klamt, J. Chem. Phys. 103, 9312 (1995); (e) T. Zhu, J. Li, C. J. Cramer, and D. G. Truhlar, ibid. 109, 9117 (1998).
-
(1995)
Chem. Phys. Lett.
, vol.240
, pp. 253
-
-
Truong, T.N.1
Stefanovich, E.V.2
-
12
-
-
84961976147
-
-
For DFT calculations: (a) M. F. Ruiz-Lopez, F. Bohr, M. T. C. Martinis Costa, and D. Rinaldi, Chem. Phys. 221, 109 (1994); (b) J. L. Chen, A. Noodleman, D. A. Case, and D. Bushford, J. Phys. Chem. 98, 11059 (1994); (c) T. N. Truong and E. V. Stefanovich, Chem. Phys. Lett. 240, 253 (1995); (d) J. Andzelm, C. Kolmel, and A. Klamt, J. Chem. Phys. 103, 9312 (1995); (e) T. Zhu, J. Li, C. J. Cramer, and D. G. Truhlar, ibid. 109, 9117 (1998).
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 9312
-
-
Andzelm, J.1
Kolmel, C.2
Klamt, A.3
-
13
-
-
0001440875
-
-
For DFT calculations: (a) M. F. Ruiz-Lopez, F. Bohr, M. T. C. Martinis Costa, and D. Rinaldi, Chem. Phys. 221, 109 (1994); (b) J. L. Chen, A. Noodleman, D. A. Case, and D. Bushford, J. Phys. Chem. 98, 11059 (1994); (c) T. N. Truong and E. V. Stefanovich, Chem. Phys. Lett. 240, 253 (1995); (d) J. Andzelm, C. Kolmel, and A. Klamt, J. Chem. Phys. 103, 9312 (1995); (e) T. Zhu, J. Li, C. J. Cramer, and D. G. Truhlar, ibid. 109, 9117 (1998).
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 9117
-
-
Zhu, T.1
Li, J.2
Cramer, C.J.3
Truhlar, D.G.4
-
20
-
-
84962408725
-
-
For CI and/or MCSCF: (a) B. Mennucci, R. Cammi, and J. Tomasi, J. Chem. Phys. 109, 2798 (1998); (b) M. A. Aguilar, F. J. Olivares del Valle, and J. Tomasi, ibid. 98, 7375 (1993); (c) C. Amovilli, B. Mennucci, and F. M. Floris, J. Phys. Chem. B 102, 3023 (1998); (d) M. Cossi, V. Barone, and M. A. Robb, J. Chem. Phys. (submitted). For DFT: (e) A. Fortunelli and J. Tomasi, Chem. Phys. Lett. 231, 34 (1994); (f) M. Cossi, V. Barone, R. Cammi, and J. Tomasi, ibid. 255, 327 (1996). For MP2: (g) R. Cammi, B. Mennucci, and J. Tomasi, J. Phys. Chem. A (in press).
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 2798
-
-
Mennucci, B.1
Cammi, R.2
Tomasi, J.3
-
21
-
-
0000932033
-
-
For CI and/or MCSCF: (a) B. Mennucci, R. Cammi, and J. Tomasi, J. Chem. Phys. 109, 2798 (1998); (b) M. A. Aguilar, F. J. Olivares del Valle, and J. Tomasi, ibid. 98, 7375 (1993); (c) C. Amovilli, B. Mennucci, and F. M. Floris, J. Phys. Chem. B 102, 3023 (1998); (d) M. Cossi, V. Barone, and M. A. Robb, J. Chem. Phys. (submitted). For DFT: (e) A. Fortunelli and J. Tomasi, Chem. Phys. Lett. 231, 34 (1994); (f) M. Cossi, V. Barone, R. Cammi, and J. Tomasi, ibid. 255, 327 (1996). For MP2: (g) R. Cammi, B. Mennucci, and J. Tomasi, J. Phys. Chem. A (in press).
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 7375
-
-
Aguilar, M.A.1
Olivares Del Valle, F.J.2
Tomasi, J.3
-
22
-
-
84961974515
-
-
For CI and/or MCSCF: (a) B. Mennucci, R. Cammi, and J. Tomasi, J. Chem. Phys. 109, 2798 (1998); (b) M. A. Aguilar, F. J. Olivares del Valle, and J. Tomasi, ibid. 98, 7375 (1993); (c) C. Amovilli, B. Mennucci, and F. M. Floris, J. Phys. Chem. B 102, 3023 (1998); (d) M. Cossi, V. Barone, and M. A. Robb, J. Chem. Phys. (submitted). For DFT: (e) A. Fortunelli and J. Tomasi, Chem. Phys. Lett. 231, 34 (1994); (f) M. Cossi, V. Barone, R. Cammi, and J. Tomasi, ibid. 255, 327 (1996). For MP2: (g) R. Cammi, B. Mennucci, and J. Tomasi, J. Phys. Chem. A (in press).
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 3023
-
-
Amovilli, C.1
Mennucci, B.2
Floris, F.M.3
-
23
-
-
84962408725
-
-
submitted
-
For CI and/or MCSCF: (a) B. Mennucci, R. Cammi, and J. Tomasi, J. Chem. Phys. 109, 2798 (1998); (b) M. A. Aguilar, F. J. Olivares del Valle, and J. Tomasi, ibid. 98, 7375 (1993); (c) C. Amovilli, B. Mennucci, and F. M. Floris, J. Phys. Chem. B 102, 3023 (1998); (d) M. Cossi, V. Barone, and M. A. Robb, J. Chem. Phys. (submitted). For DFT: (e) A. Fortunelli and J. Tomasi, Chem. Phys. Lett. 231, 34 (1994); (f) M. Cossi, V. Barone, R. Cammi, and J. Tomasi, ibid. 255, 327 (1996). For MP2: (g) R. Cammi, B. Mennucci, and J. Tomasi, J. Phys. Chem. A (in press).
-
J. Chem. Phys.
-
-
Cossi, M.1
Barone, V.2
Robb, M.A.3
-
24
-
-
0002756223
-
-
For CI and/or MCSCF: (a) B. Mennucci, R. Cammi, and J. Tomasi, J. Chem. Phys. 109, 2798 (1998); (b) M. A. Aguilar, F. J. Olivares del Valle, and J. Tomasi, ibid. 98, 7375 (1993); (c) C. Amovilli, B. Mennucci, and F. M. Floris, J. Phys. Chem. B 102, 3023 (1998); (d) M. Cossi, V. Barone, and M. A. Robb, J. Chem. Phys. (submitted). For DFT: (e) A. Fortunelli and J. Tomasi, Chem. Phys. Lett. 231, 34 (1994); (f) M. Cossi, V. Barone, R. Cammi, and J. Tomasi, ibid. 255, 327 (1996). For MP2: (g) R. Cammi, B. Mennucci, and J. Tomasi, J. Phys. Chem. A (in press).
-
(1994)
Chem. Phys. Lett.
, vol.231
, pp. 34
-
-
Fortunelli, A.1
Tomasi, J.2
-
25
-
-
84962359221
-
-
For CI and/or MCSCF: (a) B. Mennucci, R. Cammi, and J. Tomasi, J. Chem. Phys. 109, 2798 (1998); (b) M. A. Aguilar, F. J. Olivares del Valle, and J. Tomasi, ibid. 98, 7375 (1993); (c) C. Amovilli, B. Mennucci, and F. M. Floris, J. Phys. Chem. B 102, 3023 (1998); (d) M. Cossi, V. Barone, and M. A. Robb, J. Chem. Phys. (submitted). For DFT: (e) A. Fortunelli and J. Tomasi, Chem. Phys. Lett. 231, 34 (1994); (f) M. Cossi, V. Barone, R. Cammi, and J. Tomasi, ibid. 255, 327 (1996). For MP2: (g) R. Cammi, B. Mennucci, and J. Tomasi, J. Phys. Chem. A (in press).
-
(1996)
Chem. Phys. Lett.
, vol.255
, pp. 327
-
-
Cossi, M.1
Barone, V.2
Cammi, R.3
Tomasi, J.4
-
26
-
-
84962408725
-
-
in press
-
For CI and/or MCSCF: (a) B. Mennucci, R. Cammi, and J. Tomasi, J. Chem. Phys. 109, 2798 (1998); (b) M. A. Aguilar, F. J. Olivares del Valle, and J. Tomasi, ibid. 98, 7375 (1993); (c) C. Amovilli, B. Mennucci, and F. M. Floris, J. Phys. Chem. B 102, 3023 (1998); (d) M. Cossi, V. Barone, and M. A. Robb, J. Chem. Phys. (submitted). For DFT: (e) A. Fortunelli and J. Tomasi, Chem. Phys. Lett. 231, 34 (1994); (f) M. Cossi, V. Barone, R. Cammi, and J. Tomasi, ibid. 255, 327 (1996). For MP2: (g) R. Cammi, B. Mennucci, and J. Tomasi, J. Phys. Chem. A (in press).
-
J. Phys. Chem. A
-
-
Cammi, R.1
Mennucci, B.2
Tomasi, J.3
-
27
-
-
0031493827
-
-
C. Angeli, R. Cimiraglia, M. Persico, and A. Toniolo, Theor. Chem. Acc. 98, 57 (1997).
-
(1997)
Theor. Chem. Acc.
, vol.98
, pp. 57
-
-
Angeli, C.1
Cimiraglia, R.2
Persico, M.3
Toniolo, A.4
-
33
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34547370291
-
-
(a) S. Lee and J. T. Hynes, J. Chem. Phys. 88, 6853 (1988); 88, 6863 (1988);
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(1988)
J. Chem. Phys.
, vol.88
, pp. 6863
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-
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38
-
-
84962416184
-
-
reference (a) in Ref. 6
-
(d) reference (a) in Ref. 6.
-
-
-
-
43
-
-
84962450451
-
-
Reference (a) in Ref. 12
-
Reference (a) in Ref. 12.
-
-
-
-
48
-
-
84962390735
-
-
Reference (g) in Ref. 12
-
Reference (g) in Ref. 12.
-
-
-
-
49
-
-
84893169025
-
-
M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993).
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(1993)
J. Comput. Chem.
, vol.14
, pp. 1347
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Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jensen, J.H.6
Koseki, S.7
Matsunaga, N.8
Nguyen, K.A.9
Su, S.J.10
Windus, T.L.11
Dupuis, M.12
Montgomery, J.A.13
-
50
-
-
0003912310
-
-
Gaussian, Inc., Pittsburgh, PA
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GAUSSIAN 99, Development Version (Revision A. 10); M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, 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, C. 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. V. Ortiz, A. G. Baboul, J. Cioslowski, B. B. Stefanov, G. Liu, C. 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, C. M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle, and J. A. Pople (Gaussian, Inc., Pittsburgh, PA, 1998).
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(1998)
GAUSSIAN 99, Development Version (Revision A. 10)
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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.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, C.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
Ortiz, J.V.34
Baboul, A.G.35
Cioslowski, J.36
Stefanov, B.B.37
Liu, G.38
Liashenko, C.A.39
Piskorz, P.40
Komaromi, I.41
Gomperts, R.42
Martin, R.L.43
Fox, D.J.44
Keith, T.45
Al-Laham, M.A.46
Peng, C.Y.47
Nanayakkara, A.48
Gonzalez, C.49
Challacombe, M.50
Gill, P.M.W.51
Johnson, B.52
Chen, W.53
Wong, C.M.W.54
Andres, J.L.55
Head-Gordon, M.56
Replogle, E.S.57
Pople, J.A.58
more..
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56
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0000940719
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J. M. Gingell, N. J. Mason, H. Zhao, I. C. Walker, and M. R. F. Siggel, Chem. Phys. 220, 191 (1997).
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(1997)
Chem. Phys.
, vol.220
, pp. 191
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Gingell, J.M.1
Mason, N.J.2
Zhao, H.3
Walker, I.C.4
Siggel, M.R.F.5
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0012078168
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(c) E. Oliveros, M. Riviere, C. Teichteil, and J. P. Malrieu, Chem. Phys. Lett. 57, 220 (1978);
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(1978)
Chem. Phys. Lett.
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, pp. 220
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Oliveros, E.1
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Teichteil, C.3
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0001668995
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(e) S. L. Price, J. S. Andrews, C. W. Murray, and R. D. Amos, J. Am. Chem. Soc. 114, 8268 (1992);
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(1992)
J. Am. Chem. Soc.
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, pp. 8268
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Price, S.L.1
Andrews, J.S.2
Murray, C.W.3
Amos, R.D.4
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67
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-
84962369708
-
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Reference (d) in Ref. 30
-
Reference (d) in Ref. 30.
-
-
-
-
68
-
-
84962369699
-
-
Reference (g) in Ref. 30
-
Reference (g) in Ref. 30.
-
-
-
|