-
1
-
-
10644286328
-
-
and references therein
-
(a) Carless, H. A. J.; Maitra, K. J. Chem. Soc., Faraday Trans. I 1980, 76, 1849 and references therein.
-
(1980)
J. Chem. Soc., Faraday Trans. I
, vol.76
, pp. 1849
-
-
Carless, H.A.J.1
Maitra, K.2
-
3
-
-
10644259421
-
-
(c) Zalotai, L.; Bérces T.; Márta, F. J. Chem. Soc., Faraday Trans. 1990, 86, 21.
-
(1990)
J. Chem. Soc., Faraday Trans.
, vol.86
, pp. 21
-
-
Zalotai, L.1
Bérces, T.2
Márta, F.3
-
4
-
-
10644238598
-
-
(d) Holbrook, K. A.; Scott, R. A. J. Chem. Soc., Faraday Trans. I 1974, 70, 43.
-
(1974)
J. Chem. Soc., Faraday Trans. I
, vol.70
, pp. 43
-
-
Holbrook, K.A.1
Scott, R.A.2
-
6
-
-
0000625742
-
-
Palmer, I. J.; Ragazos, I. N.; Bernardi, F.; Olivucci M.; Robb, M. A. J. Am. Chem. Soc. 1994, 116, 2121.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 2121
-
-
Palmer, I.J.1
Ragazos, I.N.2
Bernardi, F.3
Olivucci, M.4
Robb, M.A.5
-
7
-
-
0000054689
-
-
Bordejé, M. C.; Mo, O.; Yañez, M.; Herreros, M.; Abboud, J. L. M. J. Am. Chem. Soc. 1993, 115, 7389.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 7389
-
-
Bordejé, M.C.1
Mo, O.2
Yañez, M.3
Herreros, M.4
Abboud, J.L.M.5
-
9
-
-
0001000161
-
-
(a) Menéndez, M. I.; Sordo, J. A.; Sordo, T. L. J. Phys. Chem. 1992, 96, 1185.
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 1185
-
-
Menéndez, M.I.1
Sordo, J.A.2
Sordo, T.L.3
-
10
-
-
0027627899
-
-
(b) López, R.; Menéndez, M. I.; Suárez D.; Sordo, T. L.; Sordo, J. A. Comput. Phys. Commun. 1993, 76, 235.
-
(1993)
Comput. Phys. Commun.
, vol.76
, pp. 235
-
-
López, R.1
Menéndez, M.I.2
Suárez, D.3
Sordo, T.L.4
Sordo, J.A.5
-
11
-
-
10644285461
-
-
and references therein
-
(c) For example: Menéndez, M. I.; González, J.; Sordo, J A.; Sordo, T. L. J. Mol. Struct. (THEOCHEM) 1994, 309, 295 and references therein.
-
(1994)
J. Mol. Struct. (THEOCHEM)
, vol.309
, pp. 295
-
-
Menéndez, M.I.1
González, J.2
Sordo, J.A.3
Sordo, T.L.4
-
15
-
-
0004133516
-
-
Gaussian, Inc.: Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O., Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98: Gaussian, Inc.: Pittsburgh, PA, 1998.
-
(1998)
Gaussian 98
-
-
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 Jr., 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, 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.G.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Head-Gordon, M.55
Replogle, E.S.56
Pople, J.A.57
more..
-
18
-
-
0345491105
-
-
(c) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
20
-
-
0032584442
-
-
(a) Cremer, D.; Kraka, E.; Szalay, P. G. Chem. Phys. Lett. 1998, 292, 97.
-
(1998)
Chem. Phys. Lett.
, vol.292
, pp. 97
-
-
Cremer, D.1
Kraka, E.2
Szalay, P.G.3
-
21
-
-
0034693474
-
-
(b) He, Y.; Gräfenstein, J.; Kraka, E.; Cremer, D. Mol. Phys 2000, 98, 1639.
-
(2000)
Mol. Phys
, vol.98
, pp. 1639
-
-
He, Y.1
Gräfenstein, J.2
Kraka, E.3
Cremer, D.4
-
23
-
-
0038252597
-
-
(d) Gräfenstein, J.; Hjerpe, A.; Kraka, E.; Cremer, D J. Phys. Chem. A 2000, 104, 1748
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 1748
-
-
Gräfenstein, J.1
Hjerpe, A.2
Kraka, E.3
Cremer, D.4
-
24
-
-
30244518651
-
-
(e) Houk, K. N.; Beno, B. R.; Nendel, M.; Black, K ; Yoo, H. Y.; Eilsey, S.; Lee, J K. J. Mol. Struct. (THEOCHEM) 1997, 398-399, 169.
-
(1997)
J. Mol. Struct. (THEOCHEM)
, vol.398-399
, pp. 169
-
-
Houk, K.N.1
Beno, B.R.2
Nendel, M.3
Black, K.4
Yoo, H.Y.5
Eilsey, S.6
Lee, J.K.7
-
25
-
-
0030018945
-
-
(f) Goldstein, E.; Beno, B. R.; Houk, K. N. J. Am. Chem. Soc. 1996, 118, 6036.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 6036
-
-
Goldstein, E.1
Beno, B.R.2
Houk, K.N.3
-
26
-
-
0031556561
-
-
(g) Wiest, O.; Montiel, D. C.; Houk, K. N. J. Phys. Chem. A 1997, 101, 8378.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 8378
-
-
Wiest, O.1
Montiel, D.C.2
Houk, K.N.3
-
27
-
-
0042994004
-
-
Jarzecki, A. A.; Gajewski, J.; Davidson, E. R. J. Am. Chem. Soc. 1999, 121, 6928.
-
(1999)
J. Am. Chem. Soc.
, vol.121
, pp. 6928
-
-
Jarzecki, A.A.1
Gajewski, J.2
Davidson, E.R.3
-
30
-
-
0011682081
-
-
Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968.
-
(1987)
J. Chem. Phys.
, vol.87
, pp. 5968
-
-
Pople, J.A.1
Head-Gordon, M.2
Raghavachari, K.3
-
32
-
-
0035955522
-
-
See, for example: (a) Staroverov, V. N.; Davidson, E. R. J. Mol Struct. (THEOCHEM) 2001, 573, 81. (b) Davidson, E. R. Chem. Phys. Lett. 2001, 284, 301. (c) Parkinson, C. J.; Mayer, P. M.; Radom, L. Theor. Chem. Acc. 1999, 102, 92.
-
(2001)
J. Mol Struct. (THEOCHEM)
, vol.573
, pp. 81
-
-
Staroverov, V.N.1
Davidson, E.R.2
-
33
-
-
0032489175
-
-
See, for example: (a) Staroverov, V. N.; Davidson, E. R. J. Mol Struct. (THEOCHEM) 2001, 573, 81. (b) Davidson, E. R. Chem. Phys. Lett. 2001, 284, 301. (c) Parkinson, C. J.; Mayer, P. M.; Radom, L. Theor. Chem. Acc. 1999, 102, 92.
-
(2001)
Chem. Phys. Lett.
, vol.284
, pp. 301
-
-
Davidson, E.R.1
-
34
-
-
0033446365
-
-
See, for example: (a) Staroverov, V. N.; Davidson, E. R. J. Mol Struct. (THEOCHEM) 2001, 573, 81. (b) Davidson, E. R. Chem. Phys. Lett. 2001, 284, 301. (c) Parkinson, C. J.; Mayer, P. M.; Radom, L. Theor. Chem. Acc. 1999, 102, 92.
-
(1999)
Theor. Chem. Acc.
, vol.102
, pp. 92
-
-
Parkinson, C.J.1
Mayer, P.M.2
Radom, L.3
-
37
-
-
36749119907
-
-
Fujimoto, H.; Kato, S.; Yamabe, S.; Fukui, K. J. Chem. Phys. 1972, 60, 572.
-
(1972)
J. Chem. Phys.
, vol.60
, pp. 572
-
-
Fujimoto, H.1
Kato, S.2
Yamabe, S.3
Fukui, K.4
-
38
-
-
10644289208
-
-
AIMPAC suite is developed at McMaster University by R. V. F. Bader and co.
-
(a) AIMPAC suite is developed at McMaster University by R. V. F. Bader and co.
-
-
-
-
40
-
-
0003496737
-
-
UMIST, Manchester, England, EU
-
(c) MORPHY 98, a program written by P. L. A. Popelier with a contribution from R. G. A. Bone, UMIST, Manchester, England, EU 1998.
-
(1998)
MORPHY 98
-
-
Popelier, P.L.A.1
Bone, R.G.A.2
-
41
-
-
33645797960
-
-
Bernardi, F.; Bottom, A.; Olivucci, M.; Venturini, A.; Robb, M. A. J. Chem. Soc., Faraday Trans. 1994, 90, 1617.
-
(1994)
J. Chem. Soc., Faraday Trans.
, vol.90
, pp. 1617
-
-
Bernardi, F.1
Bottom, A.2
Olivucci, M.3
Venturini, A.4
Robb, M.A.5
|