研究论文
Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F
Timothy Clark, Jayaraman Chandrasekhar, Günther W. Spitznagel, Paul von Ragué Schleyer
Friedrich-Alexander-Universität Erlangen-Nürnberg
来源Journal of Computational Chemistry
年份1983
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摘要与影响
摘要 · 完整
The relatively small diffuse function‐augmented basis set, 3‐21+G, is shown to describe anion geometries and proton affinities adequately. The diffuse sp orbital exponents are recommended for general use to augment larger basis sets.
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学科主题
物理Advanced Chemical Physics Studies
X-ray Diffraction in Crystallography · Inorganic Fluorides and Related Compounds
参考文献 31
Approximate fourth‐order perturbation theory of the electron correlation energy
被引 1,355R. Krishnan, John A. Pople · International Journal of Quantum Chemistry · 1978
Self-consistent molecular orbital methods. XV. Extended Gaussian-type basis sets for lithium, beryllium, and boron
被引 808James D. Dill, John A. Pople · The Journal of Chemical Physics · 1975
Stabilization of methyl anions by first‐row substituents. The superiority of diffuse function‐augmented basis sets for anion calculations
被引 267Günther W. Spitznagel, Timothy Clark, Jayaraman Chandrasekhar · Journal of Computational Chemistry · 1982
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引用本文 7,240
Gaussian-3 (G3) theory for molecules containing first and second-row atoms
被引 2,877Larry A. Curtiss, Krishnan Raghavachari, Paul C. Redfern · The Journal of Chemical Physics · 1998
Halogen bonding: the σ-hole
被引 2,303Timothy Clark, Matthias Hennemann, Jane S. Murray · Journal of Molecular Modeling · 2006
Property-optimized Gaussian basis sets for molecular response calculations
被引 2,102Dmitrij Rappoport, Filipp Furche · The Journal of Chemical Physics · 2010
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