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33744650106
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note
-
The SMART minimizer was first available in Cerius2 3.0. This minimizer first uses the steepest descent method to locate the approximate minimum and then switches to an adapted basis NewtonRaphson minimizer (first derivative method) and finally to the accurate truncated Newton method (combination of conjugate gradient and full Newton-Raphson second derivatives) to discard saddle points.
-
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-
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92
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33847491485
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submitted. ERCODE automates the calculation of £R with the methodology developed by Brown
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Bubel, R. J.; Douglass, T. W.; White, D. P. J. Comput. Chem., submitted. ERCODE automates the calculation of £R with the methodology developed by Brown.
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33744712823
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note
-
It should be noted that even though there is an increase in 7 kcal/mol for£'R(CHj) values upon adding methyl groups, this does not correspond to an increase in strain energy of 7 kcal/mol. Rather, the E'f^Clls) increase represents a scaled increase in repulsion between the substituent and methyl fragment.
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