-
4
-
-
0039812510
-
-
Sono, M.; Roach, M. P.; Coulter, E. D.; Dawson, J. H. Chem. Rev. 1996, 96, 2841.
-
(1996)
Chem. Rev.
, vol.96
, pp. 2841
-
-
Sono, M.1
Roach, M.P.2
Coulter, E.D.3
Dawson, J.H.4
-
5
-
-
33645952549
-
-
Groves, J. T.; Zhang Han, Y.-Z., Chapter 1 in ref 3
-
(a) Groves, J. T.; Zhang Han, Y.-Z., Chapter 1 in ref 3.
-
-
-
-
8
-
-
33748243123
-
-
Schröder, D.; Schwarz, H. Angew. Chem., Int. Ed. Engl. 1995, 34, 1973.
-
(1995)
Angew. Chem., Int. Ed. Engl.
, vol.34
, pp. 1973
-
-
Schröder, D.1
Schwarz, H.2
-
12
-
-
0030936842
-
-
For the role of SOC in analogous bond activation reactions, see (a) Danovich, D.; Shaik, S. J. Am. Chem. Soc. 1997, 119, 1773.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 1773
-
-
Danovich, D.1
Shaik, S.2
-
15
-
-
12044249154
-
-
Fiedler, A.; Schroder, D.; Schwarz, H.; Shaik, S. J. Am. Chem. Soc. 1994, 116, 10734.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 10734
-
-
Fiedler, A.1
Schroder, D.2
Schwarz, H.3
Shaik, S.4
-
17
-
-
0032573843
-
-
(f) Yoshizawa, K.; Shiota, Y.; Yamabe, T. J. Am. Chem. Soc. 1998, 120, 564-572;
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 564-572
-
-
Yoshizawa, K.1
Shiota, Y.2
Yamabe, T.3
-
18
-
-
11644305451
-
-
Yoshizawa, K.; Shiota, Y.; Yamabe, T. Organometallics 1998, 17, 2825-2831;
-
(1998)
Organometallics
, vol.17
, pp. 2825-2831
-
-
Yoshizawa, K.1
Shiota, Y.2
Yamabe, T.3
-
19
-
-
0030752369
-
-
Yoshizawa, K.; Shiota, Y.; Yamabe, T. Chem. Eur: J. 1997, 3, 1160.
-
(1997)
Chem. Eur: J.
, vol.3
, pp. 1160
-
-
Yoshizawa, K.1
Shiota, Y.2
Yamabe, T.3
-
20
-
-
84987350931
-
-
(g) Shaik, S.; Danovich, D.; Fiedler, A.; Schroder, D.; Schwarz, H. Helv. Chim. Acta 1995, 78, 1393.
-
(1995)
Helv. Chim. Acta
, vol.78
, pp. 1393
-
-
Shaik, S.1
Danovich, D.2
Fiedler, A.3
Schroder, D.4
Schwarz, H.5
-
21
-
-
0031979212
-
-
Shaik, S.; Filatov, M.; Schröder, D.; Schwarz, H. Chem. Eur. J. 1998, 4, 193-199.
-
(1998)
Chem. Eur. J.
, vol.4
, pp. 193-199
-
-
Shaik, S.1
Filatov, M.2
Schröder, D.3
Schwarz, H.4
-
22
-
-
0032554016
-
-
Collman, J. P.; Chien, A. S.; Eberspacher, T. A.; Brauman, J. I. J. Am. Chem. Soc. 1998, 120, 425.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 425
-
-
Collman, J.P.1
Chien, A.S.2
Eberspacher, T.A.3
Brauman, J.I.4
-
23
-
-
0004245508
-
-
package of ab initio prorgams
-
(a) MOLPRO is a package of ab initio prorgams written by Werner, H.-J., and Knowles, P. J., with contributions from Amos, R. D.; Bemhardsson, A.; Berning, A.; Celani, P.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Korona, T.; Lindh, R.; Lloyd, A. W.; McNicholas, S. J.; Manby, F. R.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Rauhut, G.; Schütz, M.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.
-
MOLPRO
-
-
Werner, H.-J.1
Knowles, P.J.2
Amos, R.D.3
Bemhardsson, A.4
Berning, A.5
Celani, P.6
Cooper, D.L.7
Deegan, M.J.O.8
Dobbyn, A.J.9
Eckert, F.10
Hampel, C.11
Hetzer, G.12
Korona, T.13
Lindh, R.14
Lloyd, A.W.15
McNicholas, S.J.16
Manby, F.R.17
Meyer, W.18
Mura, M.E.19
Nicklass, A.20
Palmieri, P.21
Pitzer, R.22
Rauhut, G.23
Schütz, M.24
Stoll, H.25
Stone, A.J.26
Tarroni, R.27
Thorsteinsson, T.28
more..
-
26
-
-
0041839364
-
-
Feb.
-
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. GAMESS-USA Rev. Feb. 1995.
-
(1995)
GAMESS-USA Rev.
-
-
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
-
32
-
-
84913023218
-
-
Atkinson, R.; Baulch, D. L.; Cox, R. A.; Hampson, R. F., Jr.; Kerr, J. A.; Troe, J. J. Phys. Chem. Ref. Data 1992, 21, 1125.
-
(1992)
J. Phys. Chem. Ref. Data
, vol.21
, pp. 1125
-
-
Atkinson, R.1
Baulch, D.L.2
Cox, R.A.3
Hampson Jr., R.F.4
Kerr, J.A.5
Troe, J.6
-
35
-
-
0000575978
-
-
(a) Clemmer, D. E.; Chen, Y.-M.; Khan, F. A.; Armentrout, P. B. J. Phys. Chem. 1994, 98, 6522.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 6522
-
-
Clemmer, D.E.1
Chen, Y.-M.2
Khan, F.A.3
Armentrout, P.B.4
-
36
-
-
17844394292
-
-
(b) Schröder, D.; Schwarz, H.; Clemmer, D. E.; Chen, Y.; Armentrout, P. B.; Baranov, V. I.; Bohme, D. K. Int. J. Mass Spectrom. Ion Proc. 1997, 161, 175.
-
(1997)
Int. J. Mass Spectrom. Ion Proc.
, vol.161
, pp. 175
-
-
Schröder, D.1
Schwarz, H.2
Clemmer, D.E.3
Chen, Y.4
Armentrout, P.B.5
Baranov, V.I.6
Bohme, D.K.7
-
37
-
-
0000685601
-
-
Schröder, D.; Schalley, C. A.; Goldberg, N.; Hrûsák, J.; Schwarz, H. Chem. Eur. J. 1996, 2, 1235.
-
(1996)
Chem. Eur. J.
, vol.2
, pp. 1235
-
-
Schröder, D.1
Schalley, C.A.2
Goldberg, N.3
Hrûsák, J.4
Schwarz, H.5
-
38
-
-
0030123576
-
-
Huang, H. H.; Xie, Y.; Schaefer, H. F. III. J. Phys. Chem. 1996, 100, 6076.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 6076
-
-
Huang, H.H.1
Xie, Y.2
Schaefer III, H.F.3
-
39
-
-
0034595865
-
-
Harris, N.; Cohen, S.; Ogliaro, F.; Filatov, M.; Shaik, S. Angew. Chem., Int. Ed. Engl. 2000, 39, 2003.
-
(2000)
Angew. Chem., Int. Ed. Engl.
, vol.39
, pp. 2003
-
-
Harris, N.1
Cohen, S.2
Ogliaro, F.3
Filatov, M.4
Shaik, S.5
-
40
-
-
33845376408
-
-
See, for example, tunneling effects in reactions of hydrogen abstraction by oxygen in Garrett, B. C.; Truhlar, D. G.; Bowman, J. M.; Wagner, A. F.; Robie, D.; Arepalli, S.; Presser, N.; Gordon, R. J. J. Am. Chem. Soc. 1986, 108, 3515.
-
(1986)
J. Am. Chem. Soc.
, vol.108
, pp. 3515
-
-
Garrett, B.C.1
Truhlar, D.G.2
Bowman, J.M.3
Wagner, A.F.4
Robie, D.5
Arepalli, S.6
Presser, N.7
Gordon, R.J.8
-
42
-
-
85087534283
-
-
1) Bell's correction amounts to 9.14 while Wigner's correction to 9.51
-
1) Bell's correction amounts to 9.14 while Wigner's correction to 9.51.
-
-
-
-
43
-
-
0037742151
-
-
Schröder, D.; Shaik, S.; Schwarz, H. Acc. Chem. Res. 2000, 33, 139.
-
(2000)
Acc. Chem. Res.
, vol.33
, pp. 139
-
-
Schröder, D.1
Shaik, S.2
Schwarz, H.3
-
44
-
-
0042042068
-
-
Filatov, M.; Harris, N.; Shaik, S. J. Chem. Soc., Perkin Trans. 2 1999, 399.
-
(1999)
J. Chem. Soc., Perkin Trans. 2
, pp. 399
-
-
Filatov, M.1
Harris, N.2
Shaik, S.3
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