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The Basis Set Convergence of Spin−Spin Coupling Constants Calculated by Density Functional Methods

✍ Scribed by Jensen, Frank


Book ID
121330298
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
190 KB
Volume
2
Category
Article
ISSN
1549-9618

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Basis set dependence of NMR spin–spin co
✍ Juan E. Peralta; Gustavo E. Scuseria; James R. Cheeseman; Michael J. Frisch 📂 Article 📅 2003 🏛 Elsevier Science 🌐 English ⚖ 163 KB

We analyze the basis set dependence of NMR spin-spin coupling constants calculated using density functional theory in a set of benchmark molecules containing first row and hydrogen atoms. We find that similarly to calculations based on wavefunction theory, the flexibility of core gaussian basis func