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
Computations of 57Fe-NMR Chemical Shifts with the SOS-DFPT Method
✍ Scribed by Michael Bühl; Olga L. Malkina; Vladimir G. Malkin
- Publisher
- John Wiley and Sons
- Year
- 1996
- Tongue
- German
- Weight
- 846 KB
- Volume
- 79
- Category
- Article
- ISSN
- 0018-019X
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