## Abstract Density functional theory (DFT) was used to estimate water's isotropic nuclear shieldings and indirect nuclear spin–spin coupling constants (SSCCs) in the Kohn–Sham (KS) complete basis set (CBS) limit. Correlation‐consistent cc‐pVxZ and cc‐pCVxZ (x = D, T, Q, 5, and 6), and their modifi
Basis Set Convergence of Indirect Spin–Spin Coupling Constants in the Kohn–Sham Limit for Several Small Molecules
✍ Scribed by Kupka, Teobald; Nieradka, Marzena; Stachów, Michał; Pluta, Tadeusz; Nowak, Piotr; Kjær, Hanna; Kongsted, Jacob; Kaminsky, Jakub
- Book ID
- 120058609
- Publisher
- American Chemical Society
- Year
- 2012
- Tongue
- English
- Weight
- 458 KB
- Volume
- 116
- Category
- Article
- ISSN
- 1089-5639
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