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Some simple basis sets for accurate 13c chemical shift calculations

✍ Scribed by D.B. Chesnut; C.K. Foley

Publisher: Elsevier Science
Year: 1985
Tongue: English
Weight: 578 KB
Volume: 118
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(85)85323-9

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✦ Synopsis

Two relauvely simple basis XLS reproduce '"C chemical shirls in small mokules and simple lirst-row hydrides LO an UIXUKI~ comparable IO or bclrer than previous more exlcnsive bases_ The bases are esse~~tielly u-iple-zela valence sets with one set of d polariza~on functions on heavy atoms and double-or lriple-ZEN witi no polarization on hydrogen_ Hydrogen shifts are marginally aoxpclble on an absolute scale bur surpn~ingly good on a reln~~ve scale

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