-
1
-
-
0040853807
-
-
(a) Wiberg, K. B.; Ellison, G. B.; Peters, K. S. J. Am. Chem. Soc. 1977, 99, 3941.
-
(1977)
J. Am. Chem. Soc
, vol.99
, pp. 3941
-
-
Wiberg, K.B.1
Ellison, G.B.2
Peters, K.S.3
-
2
-
-
3643058051
-
-
(b) Wiberg, K. B.; Peters, K. S.; Ellison, G. B.; Alberti, F. J. Am. Chem. Soc. 1977, 99, 3946.
-
(1977)
J. Am. Chem. Soc
, vol.99
, pp. 3946
-
-
Wiberg, K.B.1
Peters, K.S.2
Ellison, G.B.3
Alberti, F.4
-
3
-
-
0013035285
-
-
Walters, V. A.; Hadad, C. M.; Thiel, Y.; Colson, S. D.; Wiberg, K. B.; Johnson, P. M.; Foresman, J. B. J. Am. Chem. Soc. 1991,113, 4782-4791.
-
(1991)
J. Am. Chem. Soc
, vol.113
, pp. 4782-4791
-
-
Walters, V.A.1
Hadad, C.M.2
Thiel, Y.3
Colson, S.D.4
Wiberg, K.B.5
Johnson, P.M.6
Foresman, J.B.7
-
4
-
-
0042904718
-
-
(a) Becknell, A. F.; Berson, J. A.; Srinivasan, R. J. Am. Chem. Soc. 1985, 107, 1076-1078.
-
(1985)
J. Am. Chem. Soc
, vol.107
, pp. 1076-1078
-
-
Becknell, A.F.1
Berson, J.A.2
Srinivasan, R.3
-
5
-
-
0041797340
-
-
(b) Adam, W.; Oppenlander, T.; Zhang, G. J. Am. Chem. Soc. 1985, 107, 3921-3924.
-
(1985)
J. Am. Chem. Soc
, vol.107
, pp. 3921-3924
-
-
Adam, W.1
Oppenlander, T.2
Zhang, G.3
-
6
-
-
84985502035
-
-
Adam, W.; Oppenländer, T. Angew. Chem., Int. Eng. Ed. 1986, 25, 661-672.
-
(1986)
Angew. Chem., Int. Eng. Ed
, vol.25
, pp. 661-672
-
-
Adam, W.1
Oppenländer, T.2
-
12
-
-
33947486479
-
-
Srinivasan, R.; Levi, A. A.; Haller, I. J. Am. Chem. Soc. 1965, 65, 1775-1777.
-
(1965)
J. Am. Chem. Soc
, vol.65
, pp. 1775-1777
-
-
Srinivasan, R.1
Levi, A.A.2
Haller, I.3
-
14
-
-
37549006850
-
-
(a) Wiberg, K. B. Tetrahedron 1968, 24, 1083-1096.
-
(1968)
Tetrahedron
, vol.24
, pp. 1083-1096
-
-
Wiberg, K.B.1
-
20
-
-
9644294683
-
-
Turro, N. J.; Ramamurthy, V.; Pagni, R. M.; Butcher, J. A., Jr. J. Org. Chem. 1977, 42, 92-96.
-
(1977)
J. Org. Chem
, vol.42
, pp. 92-96
-
-
Turro, N.J.1
Ramamurthy, V.2
Pagni, R.M.3
Butcher Jr., J.A.4
-
21
-
-
0037426813
-
-
Davis, S. R.; Nguyen, K. A.; Lammertsma, K.; Mattern, D. L.; Walker, J. E. J. Phys. Chem. A 2003, 107, 198-203.
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 198-203
-
-
Davis, S.R.1
Nguyen, K.A.2
Lammertsma, K.3
Mattern, D.L.4
Walker, J.E.5
-
23
-
-
33748812061
-
-
Hopf, H.; Lipka, H.; Traettemberg, M. Angew. Chem., Int. Eng. Ed. 1994, 33, 204-205.
-
(1994)
Angew. Chem., Int. Eng. Ed
, vol.33
, pp. 204-205
-
-
Hopf, H.1
Lipka, H.2
Traettemberg, M.3
-
25
-
-
0033599368
-
-
Garavelli, M.; Frabboni, B.; Fato, M.; Celani, P.; Bernardi, F.; Robb, M. A.; Olivucci, M. J. Am. Chem. Soc. 1999, 121, 1537-1545.
-
(1999)
J. Am. Chem. Soc
, vol.121
, pp. 1537-1545
-
-
Garavelli, M.1
Frabboni, B.2
Fato, M.3
Celani, P.4
Bernardi, F.5
Robb, M.A.6
Olivucci, M.7
-
28
-
-
0035960808
-
-
Garavelli, M.; Bernardi, F.; Olivucci, M.; Bearpark, M. J.; Klein, S.; Robb, M. A. J. Phys. Chem. A 2001, 105, 11496-11504.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 11496-11504
-
-
Garavelli, M.1
Bernardi, F.2
Olivucci, M.3
Bearpark, M.J.4
Klein, S.5
Robb, M.A.6
-
29
-
-
84962421200
-
-
Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R. J. A. Montgomery, J, Vreven, T, Kudin, K. N, Burant, J. C; Millam, J. M, Iyengar, S. S, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, G. A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Klene, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Bakken, V, Adamo, C; Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, R, Pomelli, C; Ochterski, J. W, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C; Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, Cioslowski, J, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Martin, R. L, Fox, D. J, Keith, T
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R. J. A. Montgomery, J.; Vreven, T.; Kudin, K. N.; Burant, J. C; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; P. M. W. Gill Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C; Pople, J. A. Gaussian 03, Revision C.02 and IBM64-G03, RevC02 12-Jun-2004, Gaussian, Inc., Wallingford CT, 2004.
-
-
-
-
30
-
-
84893169025
-
-
Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347-1363.
-
(1993)
J. Comput. Chem
, vol.14
, pp. 1347-1363
-
-
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
-
31
-
-
84962421153
-
-
Werner, H.-J, Knowles, P. J, Lindh, R, Manby, F. R, Schütz, M, Celani, P, Korona, T, Rauhut, G, Amos, R. D, Bernhardsson, A, Berning, A, Cooper, D. L, Deegan, M. J. O, Dobbyn, A. J, Eckert, F, Hampel, C; Hetzer, G, Lloyd, A. W, McNicholas, S. J, Meyer, W, Mura, M. E, Nicklass, A, Palmieri, P, Pitzer, R, Schumann, U, Stoll, H, Stone, A. J, Tarroni, R, Thorsteinsson, T. MOLPRO, version 2006.1, a package of ab initio programs, 2006, see
-
Werner, H.-J.; Knowles, P. J.; Lindh, R.; Manby, F. R.; Schütz, M.; Celani, P.; Korona, T.; Rauhut, G.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C; Hetzer, G.; Lloyd, A. W.; McNicholas, S. J.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T. MOLPRO, version 2006.1, a package of ab initio programs, 2006, see http://www.molpro.net
-
-
-
-
32
-
-
0141991885
-
-
Karlstrom, G.; Lindh, R.; Malmqvist, P.; Roos, B. O.; Ryde, U.; Veryazov, V. P.-O.; Widmark, M. C; Schimmelpfennig, B.; Neogrady, P.; Seijo, L. Comput. Mater. Sci. 2003, 28, 222-239.
-
(2003)
Comput. Mater. Sci
, vol.28
, pp. 222-239
-
-
Karlstrom, G.1
Lindh, R.2
Malmqvist, P.3
Roos, B.O.4
Ryde, U.5
Veryazov, V.P.-O.6
Widmark, M.C.7
Schimmelpfennig, B.8
Neogrady, P.9
Seijo, L.10
-
33
-
-
84962421163
-
-
Stanton, J.; Gauss, J.; Watts, J.; Nooijen, M.; Oliphant, N.; Perera, S.; Szalay, P.; Lauderdale, W.; Kucharski, S.; Gwaltney, S.; Beck, S.; Balkova, A.; Bernholdt, D.; Baeck, K.; Rozyczko, P.; Sekino, H.; Hober, C; Bartlett, R. ACES 11 is a program product of the Quantum Theory Project, University of Florida. Integral packages included are VMOL (J. Almlof and P. R. Taylor); VPROPS (P. R. Taylor); ABACUS (T. Helgaker, H. J. Aa. Jensen, P. J0rgensen, J. Olsen, and P. R. Taylor).
-
Stanton, J.; Gauss, J.; Watts, J.; Nooijen, M.; Oliphant, N.; Perera, S.; Szalay, P.; Lauderdale, W.; Kucharski, S.; Gwaltney, S.; Beck, S.; Balkova, A.; Bernholdt, D.; Baeck, K.; Rozyczko, P.; Sekino, H.; Hober, C; Bartlett, R. ACES 11 is a program product of the Quantum Theory Project, University of Florida. Integral packages included are VMOL (J. Almlof and P. R. Taylor); VPROPS (P. R. Taylor); ABACUS (T. Helgaker, H. J. Aa. Jensen, P. J0rgensen, J. Olsen, and P. R. Taylor).
-
-
-
-
34
-
-
0347170005
-
-
(a) Hehre, W. J.; Ditchfield, R. J. A.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
-
(1972)
J. Chem. Phys
, vol.56
, pp. 2257
-
-
Hehre, W.J.1
Ditchfield, R.J.A.2
Pople, J.A.3
-
41
-
-
84946893847
-
-
Miertus, S.; Scrocco, E.; Tomasi, J. J. Chem. Phys. 1981, 55, 117.
-
(1981)
J. Chem. Phys
, vol.55
, pp. 117
-
-
Miertus, S.1
Scrocco, E.2
Tomasi, J.3
-
43
-
-
84962478098
-
-
Lowdin, P.-O, Ed, Academic Press, New York
-
Hirschfelder, J. O.; Wahl, A. C. In Slater Screening Constants in Atomic and Molecular Orbitals; Lowdin, P.-O., Ed.; Academic Press, New York, 1966; p 217.
-
(1966)
Slater Screening Constants in Atomic and Molecular Orbitals
, pp. 217
-
-
Hirschfelder, J.O.1
Wahl, A.C.2
-
44
-
-
84962395460
-
-
Foresman, J. B.; Head-Gordon, M.; Pople, J. A.; Frisch, M. J. J. Phys. Chem. 1992, 96, 2096-2135.
-
(1992)
J. Phys. Chem
, vol.96
, pp. 2096-2135
-
-
Foresman, J.B.1
Head-Gordon, M.2
Pople, J.A.3
Frisch, M.J.4
-
46
-
-
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
-
48
-
-
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
-
49
-
-
0037698209
-
Saturated Absorbers
-
Academic ress: New York and London
-
Robin, M. B. Saturated Absorbers. In Higher Excited States of Polyatomic Molecules; Academic ress: New York and London, 1974; Vol. I, pp 152, 155.
-
(1974)
Higher Excited States of Polyatomic Molecules
, vol.1
-
-
Robin, M.B.1
-
52
-
-
84962424501
-
-
Curutchet, C; Orozco, M.; Luque, F.; Mennucci, B.; Tomasi, J. J. Comput. Chem. 2006, 27, 1769-1780.
-
(2006)
J. Comput. Chem
, vol.27
, pp. 1769-1780
-
-
Curutchet, C.1
Orozco, M.2
Luque, F.3
Mennucci, B.4
Tomasi, J.5
-
53
-
-
0000138517
-
-
Day, P. N.; Jensen, J. H.; Gordon, M. S.; Webb, S. P.; Stevens, W. J.; Krauss, M.; Garner, D.; Basch, H.; Cohen, D. J. Chem. Phys. 1996, 105, 1968-1986.
-
(1996)
J. Chem. Phys
, vol.105
, pp. 1968-1986
-
-
Day, P.N.1
Jensen, J.H.2
Gordon, M.S.3
Webb, S.P.4
Stevens, W.J.5
Krauss, M.6
Garner, D.7
Basch, H.8
Cohen, D.9
-
55
-
-
84962421214
-
-
Section 4-Further Information, The Effective Fragment Potential Method, pp
-
GAMESS User's Guide, April 13, 2008. http://www.msg.ameslab-.gov/ GAMESS/, Section 4-Further Information, The Effective Fragment Potential Method, pp 159-167.
-
(2008)
GAMESS User's Guide, April 13
, pp. 159-167
-
-
-
59
-
-
33748708416
-
-
Tofteberg, T.; Öhm, A.; Karlström, G. Chem. Phys. Lett. 2006, 429, 436-439.
-
(2006)
Chem. Phys. Lett
, vol.429
, pp. 436-439
-
-
Tofteberg, T.1
Öhm, A.2
Karlström, G.3
-
61
-
-
0030597627
-
-
Bernhardsson, A.; Lindh, R.; Karlstrom, G.; Roos, B. O. Chem. Phys. Lett. 1996, 251, 141-149.
-
(1996)
Chem. Phys. Lett
, vol.251
, pp. 141-149
-
-
Bernhardsson, A.1
Lindh, R.2
Karlstrom, G.3
Roos, B.O.4
-
62
-
-
0001022972
-
-
(a) Serrano-Andrés, L.; Fülshcer, M. P.; Karlstrom, G. Int. J. Quantum Chem. 1997, 65, 167-181.
-
(1997)
Int. J. Quantum Chem
, vol.65
, pp. 167-181
-
-
Serrano-Andrés, L.1
Fülshcer, M.P.2
Karlstrom, G.3
-
65
-
-
0033432451
-
-
Crespo, R.; Teramae, H.; Antic, D.; Michl, J. Chem. Phys. 1999, 244, 203-214.
-
(1999)
Chem. Phys
, vol.244
, pp. 203-214
-
-
Crespo, R.1
Teramae, H.2
Antic, D.3
Michl, J.4
-
66
-
-
84962436705
-
-
John Wiley & Sons: New York, Chapter 12, pp
-
(a) Young, D. C. In Population Analysis; John Wiley & Sons: New York, 2001; Chapter 12, pp 99-105.
-
(2001)
Population Analysis
, pp. 99-105
-
-
Young, D.C.1
-
67
-
-
84888246185
-
Population Analysis and Electron Densities from Quantum Mechanics
-
Lipkowitz, K. B, Boyd, D. B, Eds, VCH Publishers, Inc, New York, Chapter 3, pp
-
(b) Bachrach, S. M. Population Analysis and Electron Densities from Quantum Mechanics. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers, Inc.: New York, 1994; Vol. 5, Chapter 3, pp 171-222.
-
(1994)
Reviews in Computational Chemistry
, vol.5
, pp. 171-222
-
-
Bachrach, S.M.1
-
69
-
-
34047211693
-
-
Sicilia, F.; Blancafort, L.; Bearpark, M. J.; Robb, M. A. J. Phys. Chem. A 2007, 111, 2182-2192.
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 2182-2192
-
-
Sicilia, F.1
Blancafort, L.2
Bearpark, M.J.3
Robb, M.A.4
-
70
-
-
84962382115
-
-
Olivucci, M.http://ccmaoll.chim.unisi.it/comp-photochem, Computational Organic Photochemistry.
-
Olivucci, M.http://ccmaoll.chim.unisi.it/comp-photochem, Computational Organic Photochemistry.
-
-
-
-
71
-
-
0000437750
-
-
Bernardi, F.; Olivucci, M.; Robb, M. A.; Tonachin, G. J. Am Chem. Soc. 1992, 114, 5805-5812.
-
(1992)
J. Am Chem. Soc
, vol.114
, pp. 5805-5812
-
-
Bernardi, F.1
Olivucci, M.2
Robb, M.A.3
Tonachin, G.4
-
75
-
-
0033597608
-
-
Wilsey, S.; Houk, K. N.; Zewail, A. H. J. Am. Chem. Soc. 1999, 121, 5772-5786.
-
(1999)
J. Am. Chem. Soc
, vol.121
, pp. 5772-5786
-
-
Wilsey, S.1
Houk, K.N.2
Zewail, A.H.3
-
76
-
-
0039762027
-
-
Palmer, I. J.; Ragazos, I. N.; Bernardi, F.; Olivucci, M.; Robb, M. A. J. Am. Chem. Soc. 1993, 115, 673-682.
-
(1993)
J. Am. Chem. Soc
, vol.115
, pp. 673-682
-
-
Palmer, I.J.1
Ragazos, I.N.2
Bernardi, F.3
Olivucci, M.4
Robb, M.A.5
-
77
-
-
0000147143
-
-
Celani, P.; Garavelli, M.; Ottani, S.; Bernardi, F.; Robb, M. A.; Olivucci, M. J. Am. Chem. Soc. 1995, 117, 11584-11585.
-
(1995)
J. Am. Chem. Soc
, vol.117
, pp. 11584-11585
-
-
Celani, P.1
Garavelli, M.2
Ottani, S.3
Bernardi, F.4
Robb, M.A.5
Olivucci, M.6
-
79
-
-
0001945228
-
Theoretical and Experimental Aspects of Isotope Effects in Chemical Kinetics
-
Interscience Publishers, Inc, New York
-
(b) Bigeleisen, J.; Wolfsberg, M. Theoretical and Experimental Aspects of Isotope Effects in Chemical Kinetics. In Adv. Chem. Phys. Interscience Publishers, Inc.: New York, 1958; Vol. 1, pp 15-76.
-
(1958)
Adv. Chem. Phys
, vol.1
, pp. 15-76
-
-
Bigeleisen, J.1
Wolfsberg, M.2
|