## Abstract It is shown that a linear correlation exists between nuclear shielding constants for nine small inorganic and organic molecules (N~2~, CO, CO~2~, NH~3~, CH~4~, C~2~H~2~, C~2~H~4~, C~2~H~6~ and C~6~H~6~) calculated with 47 methods (42 DFT methods, RHF, MP2, SOPPA, SOPPA(CCSD), CCSD(T)) a
✦ LIBER ✦
Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations
✍ Scribed by Kupka, Teobald; Stachów, Michał; Kaminsky, Jakub; Sauer, Stephan P. A.
- Book ID
- 120522289
- Publisher
- John Wiley and Sons
- Year
- 2013
- Tongue
- English
- Weight
- 233 KB
- Volume
- 51
- Category
- Article
- ISSN
- 0749-1581
- DOI
- 10.1002/mrc.3974
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