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(b) We performed semi-empirical PM3 calculations, and then, the obtained PM3 geometries were used as the initial geometries of the ab initio calculations. Although the PM3 geometries were not far from the 6-31+G geometries, the semi-empirical calculation did not represent well the energy relation among reactants, intermediates, products and TS.
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35
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16. Gaussian 94. Revision C.2, Frisch, M. J.; Trucks, Schlegel, H. B.; G. W.; Gill, 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, W.; Chen, P. Y.; 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. J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian, Inc., Pittsburgh PA, 1995.
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more..
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39
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0011165824
-
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note
-
19 Values are the geometrical parameters or energies from the 6-31+G (6-31G) level calculations.
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40
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0011163366
-
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note
-
-1.
-
-
-
-
41
-
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0011206279
-
-
note
-
/2 Bohr unit is a kind of the distance from the TS, showing how a geometry on the IRC is different from the TS geometry. The potential energy profile from the IRC calculation is completely different from that of the minimum energy path, which is obtained by a series of geometry optimization with a fixed parameters such as the C-N length. No geometrical parameters have constant increment or decrement of their values along the IRC.
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-
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42
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0000475167
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22. Krug, J. P.; Popelier, P. L. A.; Bader, R. F. W. J. Phys. Chem., 1992, 96, 7604
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Bader, R.F.W.3
-
43
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0011231048
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note
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-1, which is smaller a little than that at the MP2/6-31+G*//RHF/6-31+G level of the theory.
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