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From chemical shifts to isotope shifts (50th anniversary of the NMR method)

✍ Scribed by É. Lukevics


Publisher
Springer US
Year
1995
Tongue
English
Weight
115 KB
Volume
31
Category
Article
ISSN
0009-3122

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Accurate computations of 77Se NMR chemic
✍ Michael Bühl; Jürgen Gauss; John F. Stanton 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 358 KB

Relative NMR chemical shifts (8(Se)) have been computed at the GIAO-MBPT(2) and GIAO-CCSD levels for the selenium-containing compounds H2Se, SeCO and CSe 2. With a large basis set, 775e shifts calculated at the GIAO-CCSD level for these molecules are -335, -468 and 281 ppm, respectively, relative to