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88
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0348233443
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It is also worth noting that a larger basis set does not necessarily improve the accuracy of B3LYP calculations
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(d) Guner, V.; Khuong, K. S.; Leach, A. G.; Lee, P. S.; Bartberger, M. D.; Houk, K. N. J. Phys. Chem. A 2003, 107, 11445-11459. It is also worth noting that a larger basis set does not necessarily improve the accuracy of B3LYP calculations.
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Wiest, O.; Black, K. A.; Houk, K. N. J. Am. Chem. Soc. 1994, 116, 10336-10337.
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Birney, D.; Lim, T. K.; Koh, J. H. P.; Pool, B. R.; White, J. M.J. Am. Chem. Soc. 2002, 124, 5091-5099.
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95
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84869575830
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26
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26
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96
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0027268077
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Pascal, Y. L.; Levisalles, J.; Normant, J.-M. Tetrahedron 1993, 49, 7679-7690. A chair transition state is also found for the rearrangement of allyl formate; this is 1.9 kcal/mol higher in energy than the boat transition state at the MP2/6-31G* + ZPE level. Attempts to locate a chair ttansition state corresponding to 3,3-c-t-TS were unsuccessful at the B3LYP/6-31G(d,p) level; the optimizations proceeded smoothly to give 3,3-c-t-TS.
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Pascal, Y. L.; Levisalles, J.; Normant, J.-M. Tetrahedron 1993, 49, 7679-7690. A chair transition state is also found for the rearrangement of allyl formate; this is 1.9 kcal/mol higher in energy than the boat transition state at the MP2/6-31G* + ZPE level. Attempts to locate a chair ttansition state corresponding to 3,3-c-t-TS were unsuccessful at the B3LYP/6-31G(d,p) level; the optimizations proceeded smoothly to give 3,3-c-t-TS.
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