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σ-hole bonding: molecules containing group VI atoms

✍ Scribed by Jane S. Murray; Pat Lane; Timothy Clark; Peter Politzer


Book ID
106239819
Publisher
Springer-Verlag
Year
2007
Tongue
English
Weight
169 KB
Volume
13
Category
Article
ISSN
1610-2940

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Chemical shift bond derivatives for mole
✍ D. B. Chesnut; D. W. Wright 📂 Article 📅 1991 🏛 John Wiley and Sons 🌐 English ⚖ 1012 KB

The primary and secondary first and second derivatives of the NMR isotropic chemical shift with respect to bond length modification have been calculated in the gauge invariant atomic orbital (GIAO) perturbed Hartree-Fock approach for some 177 first-row nuclei in 63 molecules using the mixed basis he