-
3
-
-
0000271294
-
-
Bauschlicher, C. W., Jr.; Langhoff, S. R.; Walch, S. P. J. Chem. Phys. 1992, 96, 450.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 450
-
-
Bauschlicher Jr., C.W.1
Langhoff, S.R.2
Walch, S.P.3
-
4
-
-
0000710006
-
-
Harding, L. B.; Schlegel, H. B.; Krishnan, R.; Pople, J. A. J. Phys. Chem. 1980, 84, 3394.
-
(1980)
J. Phys. Chem.
, vol.84
, pp. 3394
-
-
Harding, L.B.1
Schlegel, H.B.2
Krishnan, R.3
Pople, J.A.4
-
6
-
-
0006563213
-
-
Hack, W.; Wagner, H. Gg.; Wilms, A. Ber. Bunsen-Ges. Phys. Chem. 1988, 92, 620.
-
(1988)
Ber. Bunsen-Ges. Phys. Chem.
, vol.92
, pp. 620
-
-
Hack, W.1
Wagner, H.Gg.2
Wilms, A.3
-
8
-
-
0000971013
-
-
Oser, H.; Stothard, N. D.; Humpfer, R.; Grotheer, H. H. J. Phys. Chem. 1992, 96, 5359.
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 5359
-
-
Oser, H.1
Stothard, N.D.2
Humpfer, R.3
Grotheer, H.H.4
-
9
-
-
0027020912
-
-
The Combustion Institute: Pittsburgh, PA
-
Oser, H.; Stothard, N. D.; Humpfer, R.; Grotheer, H.-H.; Just, Th. Twenty-Fourth Symposium (International) on Combustion; The Combustion Institute: Pittsburgh, PA, 1992; p 597.
-
(1992)
Twenty-Fourth Symposium (International) on Combustion
, pp. 597
-
-
Oser, H.1
Stothard, N.D.2
Humpfer, R.3
Grotheer, H.-H.4
Just, Th.5
-
10
-
-
58149204569
-
-
The Combustion Institute: Pittsburgh, PA
-
Humpfer, R.; Oser, H.; Grotheer, H.-H.; Just, Th. Twenty-Fifth Symposium (International) on Combustion; The Combustion Institute: Pittsburgh, PA, 1994; p 721.
-
(1994)
Twenty-Fifth Symposium (International) on Combustion
, pp. 721
-
-
Humpfer, R.1
Oser, H.2
Grotheer, H.-H.3
Just, Th.4
-
11
-
-
33847087524
-
-
Sworski, T. J.; Hochanadel, C. J.; Orgen, P. J. J. Phys. Chem. 1980, 84, 129.
-
(1980)
J. Phys. Chem.
, vol.84
, pp. 129
-
-
Sworski, T.J.1
Hochanadel, C.J.2
Orgen, P.J.3
-
12
-
-
0006592798
-
-
Anastasi, C.; Beveton, S.; Ellermann, T.; Pagsberg, P. J. Chem. Soc., Faraday Trans. 1991, 87, 2325.
-
(1991)
J. Chem. Soc., Faraday Trans.
, vol.87
, pp. 2325
-
-
Anastasi, C.1
Beveton, S.2
Ellermann, T.3
Pagsberg, P.4
-
13
-
-
0006530032
-
-
Hughes, K. J.; Pereira, A. R.; Pilling, M. J. Ber. Bunsen-Ges. Phys. Chem. 1992, 96, 1352.
-
(1992)
Ber. Bunsen-Ges. Phys. Chem.
, vol.96
, pp. 1352
-
-
Hughes, K.J.1
Pereira, A.R.2
Pilling, M.J.3
-
14
-
-
0000100968
-
JANAF Thermochemical Tables
-
Chase, M. W., Jr.; Davies, C. A.; Downey, J. R.; Frurip, D. J.; MacDonald, R. A.; Syverud, A. N. JANAF Thermochemical Tables. J. Phys. Chem. Ref. Data (Suppl.) 1985, 14.
-
(1985)
J. Phys. Chem. Ref. Data (Suppl.)
, vol.14
-
-
Chase Jr., M.W.1
Davies, C.A.2
Downey, J.R.3
Frurip, D.J.4
MacDonald, R.A.5
Syverud, A.N.6
-
15
-
-
11644314810
-
-
Baulch, D. L.; Cox, R. A.; Crutzen, P. J.; Hampson, R. F., Jr.; Kerr, J. A.; Troe, J.; Watson, R. T. J. Phys. Chem. Ref. Data 1982, 11, 493.
-
(1982)
J. Phys. Chem. Ref. Data
, vol.11
, pp. 493
-
-
Baulch, D.L.1
Cox, R.A.2
Crutzen, P.J.3
Hampson Jr., R.F.4
Kerr, J.A.5
Troe, J.6
Watson, R.T.7
-
16
-
-
33748405619
-
-
Dóbé, S.; Bérces, T.; Turányi, T.; Márta, F.; Grussdorf, J.; Temps, F.; Wagner, H. Gg. J. Phys. Chem. 1996, 100, 19864.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 19864
-
-
Dóbé, S.1
Bérces, T.2
Turányi, T.3
Márta, F.4
Grussdorf, J.5
Temps, F.6
Wagner, H.Gg.7
-
19
-
-
1542474535
-
-
See, for example: Truong, T. N.; Duncan, W. T.; Bell, R. L. ACS Symp. Ser. 1996, 629, 85.
-
(1996)
ACS Symp. Ser.
, vol.629
, pp. 85
-
-
Truong, T.N.1
Duncan, W.T.2
Bell, R.L.3
-
20
-
-
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 D.4, Gaussian, Inc.: Pittsburgh, PA, 1995.
-
(1995)
Gaussian 94, Revision D.4
-
-
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..
-
21
-
-
11644289895
-
-
MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles with contributions from J. Almlöf, R. D. Amos, A. Berning, M. J. O. Deegan, F. Eckert, S. T. Elbert, C. Hampel, R. Lindh, W. Meyer, A. Nicklass, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, M. E. Mura, P. Pulay, M. Schuetz, H. Stoll, T. Thorsteinsson, and D. L. Cooper, 1996
-
MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles with contributions from J. Almlöf, R. D. Amos, A. Berning, M. J. O. Deegan, F. Eckert, S. T. Elbert, C. Hampel, R. Lindh, W. Meyer, A. Nicklass, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, M. E. Mura, P. Pulay, M. Schuetz, H. Stoll, T. Thorsteinsson, and D. L. Cooper, 1996.
-
-
-
-
23
-
-
3843146349
-
-
Woon, D. E.; Dunning, T. H. J. Chem. Phys. 1993, 98, 1358. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1358
-
-
Woon, D.E.1
Dunning, T.H.2
-
24
-
-
33746614482
-
-
Woon, D. E.; Dunning, T. H. J. Chem. Phys. 1993, 98, 1358. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007.
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007
-
-
Dunning, T.H.1
-
25
-
-
26844534384
-
-
Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 650
-
-
Krishnan, R.1
Binkley, J.S.2
Seeger, R.3
Pople, J.A.4
-
26
-
-
0011682081
-
-
Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. J. Chem. Phys. 1987, 87, 5968.
-
(1987)
J. Chem. Phys.
, vol.87
, pp. 5968
-
-
Pople, J.A.1
Head-Gordon, M.2
Raghavachari, K.J.3
-
27
-
-
0037780883
-
-
See: Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1985, 82, 5053. Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1985, 115, 259. See also: Werner, H.-J.; Meyer, W. J. Chem. Phys. 1980, 73, 2342. Werner, H.-J.; Meyer, W. J. Chem. Phys. 1981, 74, 5794.
-
(1985)
J. Chem. Phys.
, vol.82
, pp. 5053
-
-
Werner, H.-J.1
Knowles, P.J.2
-
28
-
-
5944242677
-
-
See: Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1985, 82, 5053. Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1985, 115, 259. See also: Werner, H.-J.; Meyer, W. J. Chem. Phys. 1980, 73, 2342. Werner, H.-J.; Meyer, W. J. Chem. Phys. 1981, 74, 5794.
-
(1985)
Chem. Phys. Lett.
, vol.115
, pp. 259
-
-
Knowles, P.J.1
Werner, H.-J.2
-
29
-
-
0000215425
-
-
See: Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1985, 82, 5053. Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1985, 115, 259. See also: Werner, H.-J.; Meyer, W. J. Chem. Phys. 1980, 73, 2342. Werner, H.-J.; Meyer, W. J. Chem. Phys. 1981, 74, 5794.
-
(1980)
J. Chem. Phys.
, vol.73
, pp. 2342
-
-
Werner, H.-J.1
Meyer, W.2
-
30
-
-
36749108391
-
-
See: Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1985, 82, 5053. Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1985, 115, 259. See also: Werner, H.-J.; Meyer, W. J. Chem. Phys. 1980, 73, 2342. Werner, H.-J.; Meyer, W. J. Chem. Phys. 1981, 74, 5794.
-
(1981)
Chem. Phys.
, vol.74
, pp. 5794
-
-
Werner, H.-J.1
Meyer, W.J.2
-
31
-
-
24444434383
-
-
See: Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1988, 89, 5803. Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1988, 145, 514. See also: Werner, H.-J.; Reinsch, E. A. J. Chem. Phys. 1982, 76, 3144. Werner, H.-J. Adv. Chem. Phys. 1987, LXIX, 1.
-
(1988)
J. Chem. Phys.
, vol.89
, pp. 5803
-
-
Werner, H.-J.1
Knowles, P.J.2
-
32
-
-
11744301188
-
-
See: Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1988, 89, 5803. Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1988, 145, 514. See also: Werner, H.-J.; Reinsch, E. A. J. Chem. Phys. 1982, 76, 3144. Werner, H.-J. Adv. Chem. Phys. 1987, LXIX, 1.
-
(1988)
Chem. Phys. Lett.
, vol.145
, pp. 514
-
-
Knowles, P.J.1
Werner, H.-J.2
-
33
-
-
36749109134
-
-
See: Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1988, 89, 5803. Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1988, 145, 514. See also: Werner, H.-J.; Reinsch, E. A. J. Chem. Phys. 1982, 76, 3144. Werner, H.-J. Adv. Chem. Phys. 1987, LXIX, 1.
-
(1982)
J. Chem. Phys.
, vol.76
, pp. 3144
-
-
Werner, H.-J.1
Reinsch, E.A.2
-
34
-
-
24444434383
-
-
See: Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1988, 89, 5803. Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1988, 145, 514. See also: Werner, H.-J.; Reinsch, E. A. J. Chem. Phys. 1982, 76, 3144. Werner, H.-J. Adv. Chem. Phys. 1987, LXIX, 1.
-
(1987)
J. Adv. Chem. Phys.
, vol.69
, pp. 1
-
-
Werner, H.1
-
35
-
-
0003945128
-
-
University of Minnesota: Minneapolis, MN
-
Steckler, R.; Chuang, Y.-Y.; Coitiño, E. L.; Hu, W.-P.; Liu, Y.-P.; Lynch, G. C.; Nguyen, K. A.; Jackels, C. F.; Gu, M. Z.; Rossi, I.; Fast, P.; Clayton, S.; Melissas, V. S.; Garrett, B. C.; Isaacson, A. D.; Truhlar, D. G. POLYRATE, version 7.0; University of Minnesota: Minneapolis, MN, 1996.
-
(1996)
POLYRATE, Version 7.0
-
-
Steckler, R.1
Chuang, Y.-Y.2
Coitiño, E.L.3
Hu, W.-P.4
Liu, Y.-P.5
Lynch, G.C.6
Nguyen, K.A.7
Jackels, C.F.8
Gu, M.Z.9
Rossi, I.10
Fast, P.11
Clayton, S.12
Melissas, V.S.13
Garrett, B.C.14
Isaacson, A.D.15
Truhlar, D.G.16
-
37
-
-
0001555303
-
-
Hu, W.-P.; Liu, Y.-P.; Truhlar, D. G. J. Chem. Soc., Faraday Trans. 1994, 90, 1715.
-
(1994)
J. Chem. Soc., Faraday Trans.
, vol.90
, pp. 1715
-
-
Hu, W.-P.1
Liu, Y.-P.2
Truhlar, D.G.3
-
38
-
-
0002000203
-
Generalised Transition State Theory
-
Baer, M., Ed.; CRC Press: Boca Raton, FL, Chapter 2
-
Truhlar, D. G.; Isaacson, A. D.; Garrett, B. C. Generalised Transition State Theory. In The Theory of Chemical Reaction Dynamics; Baer, M., Ed.; CRC Press: Boca Raton, FL, 1985; Vol. 4, Chapter 2, pp 65-137.
-
(1985)
The Theory of Chemical Reaction Dynamics
, vol.4
, pp. 65-137
-
-
Truhlar, D.G.1
Isaacson, A.D.2
Garrett, B.C.3
-
39
-
-
0026914573
-
-
See: Lu, D.-H.; Truong, T. N.; Melissas, V. S.; Lynch, G. C.; Liu, Y.-P.; Garrett, B. C.; Steckler, R.; Isaacson, A. D.; Rai, S. N.; Hancock, G.; Lauderdale, J. G.; Joseph, T.; Truhlar, D. G. Comput. Phys. Commun. 1992, 71, 235. Liu, Y.-P.; Lynch, G. C.; Truong, T. N.; Lu, D.-H.; Truhlar, D. G. J. Am. Chem. Soc. 1993, 115, 2408.
-
(1992)
Comput. Phys. Commun.
, vol.71
, pp. 235
-
-
Lu, D.-H.1
Truong, T.N.2
Melissas, V.S.3
Lynch, G.C.4
Liu, Y.-P.5
Garrett, B.C.6
Steckler, R.7
Isaacson, A.D.8
Rai, S.N.9
Hancock, G.10
Lauderdale, J.G.11
Joseph, T.12
Truhlar, D.G.13
-
40
-
-
79954585410
-
-
See: Lu, D.-H.; Truong, T. N.; Melissas, V. S.; Lynch, G. C.; Liu, Y.-P.; Garrett, B. C.; Steckler, R.; Isaacson, A. D.; Rai, S. N.; Hancock, G.; Lauderdale, J. G.; Joseph, T.; Truhlar, D. G. Comput. Phys. Commun. 1992, 71, 235. Liu, Y.-P.; Lynch, G. C.; Truong, T. N.; Lu, D.-H.; Truhlar, D. G. J. Am. Chem. Soc. 1993, 115, 2408.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 2408
-
-
Liu, Y.-P.1
Lynch, G.C.2
Truong, T.N.3
Lu, D.-H.4
Truhlar, D.G.5
-
41
-
-
11644319001
-
-
Bowman, C. T.; Hanson, R. K.; Davidson, D. F.; Gardiner, W. C., Jr.; Lissianski, V.; Smith, G. P.; Golden, D. M.; Frenklach, M.; Goldenberg, M. GRI-Mech 2.11 dala base; http://www.me.berkeley.edu/gri_mech/.
-
GRI-Mech 2.11 Dala Base
-
-
Bowman, C.T.1
Hanson, R.K.2
Davidson, D.F.3
Gardiner Jr., W.C.4
Lissianski, V.5
Smith, G.P.6
Golden, D.M.7
Frenklach, M.8
Goldenberg, M.9
-
42
-
-
33845557328
-
-
Hatakeyama, S.; Bandow, H.; Okuda, M.; Akimoto, H. J. Phys. Chem. 1981, 85, 2249.
-
(1981)
J. Phys. Chem.
, vol.85
, pp. 2249
-
-
Hatakeyama, S.1
Bandow, H.2
Okuda, M.3
Akimoto, H.4
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