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On the basis set dependence of reported limitations in predictions from electrostatic potentials

✍ Scribed by W. Daniel Edwards; Harel Weinstein

Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
254 KB
Volume
56
Category
Article
ISSN
0009-2614

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✦ Synopsis

Recent conclusions regarding molecular gmmetrres and the apparent failure of electrostatic potentials to predict protonation sites. were obtained because unwarranted significance was given to small numerical differences. It is shown that these conclusions can be fuily reversed by calculations with a larger basis set.

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