𝔖 Bobbio Scriptorium
✦   LIBER   ✦

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

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Prediction of water's isotropic nuclear
✍ Teobald Kupka 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 551 KB

## 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

H2O, H2, HF, F2 and F2O nuclear magnetic
✍ Teobald Kupka 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 406 KB

## Abstract Good performance of segmented contracted basis sets XZP, where __X__ = D, T, Q and 5, for obtaining H~2~O, H~2~, HF, F~2~ and F~2~O nuclear isotropic shielding constants in the BHandH Kohn–Sham basis set limit was shown. The results of two‐ and three‐parameter complete basis set limit e

The rα-structure of partially oriented 1
✍ G. Dombi; J. Amrein; P. Diehl 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 322 KB

## Abstract It is demonstrated that in a case where neither the proton nor the natural‐abundance ^13^C‐satellite spectra of a partially oriented molecule carry enough structural information, one can determine the entire molecular geometry by the combined use of several liquid crystals as solvents.