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ADF version 2004.01. See also: te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Fonseca Guerra, C.; van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931.
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NMR shielding constants are numerically most sensitive and require the ADF program's accuracy parameters to be set to ACCINT = 7 and DISHUL = 6.
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