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(b) See also http://www.schrodinger.com.
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(b) For a comparison of parameters, see: Gundertofte, K.; Liljerfors, T.; Norrby, P.-O.; Pettersson, I. J. Comput. Chem. 1996, 17, 429-449
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The van der Waals radius of a C-H hydrogen is 1.2 Å (Bondi, A. J. Phys. Chem. 1964, 68, 441. Rowland, R. S.; Taylor, R. J. Phys. Chem. 1996, 100, 7384-7391), implying an r(H⋯H) contact distance of 2.4 Å.
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The van der Waals radius of a C-H hydrogen is 1.2 Å (Bondi, A. J. Phys. Chem. 1964, 68, 441. Rowland, R. S.; Taylor, R. J. Phys. Chem. 1996, 100, 7384-7391), implying an r(H⋯H) contact distance of 2.4 Å.
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Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A. J.; 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.; Baboul, A. G.; 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.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. GAUSSIAN 98, Revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
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GAUSSIAN 98, Revision A.7
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Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
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Robb, M.A.5
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Dapprich, S.11
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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
Baboul, A.G.36
Stefanov, B.B.37
Liu, G.38
Liashenko, 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, M.W.54
Andres, J.L.55
Gonzalez, C.56
Head-Gordon, M.57
Replogle, E.S.58
Pople, J.A.59
more..
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29
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0041822361
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note
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Transition state structures were characterized by one imaginary vibrational frequency (Nimag = 1) corresponding to the bonding event. No zero-point energy corrections were applied to any of the calculated structures.
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