Behavior of the Sapporo-nZP-2012 basis set family-Reference-Cited by-同舟云学术

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Behavior of the Sapporo-nZP-2012 basis set family

Published:2015-09 Issue: Volume:637 Page:120-126
ISSN:0009-2614
Container-title:Chemical Physics Letters
language:en
Short-container-title:Chemical Physics Letters

Author:

Weber Rebecca,Hovda Benjamin,Schoendorff George,Wilson Angela K.

Funder

National Science Foundation

National Science Foundation GFRP

United States Department of Energy for the Center for Advanced Scientific Computing and Modeling

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference50 articles.

1. A complete basis set model chemistry. I. The total energies of closed‐shell atoms and hydrides of the first‐row elements

2. Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions

3. Benchmark calculations with correlated molecular wave functions. II. Configuration interaction calculations on first row diatomic hydrides

4. Benchmark calculations with correlated molecular wave functions. III. Configuration interaction calculations on first row homonuclear diatomics

5. Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H2→H2+H reaction

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2. Effect of Spectator Ligands on Haptotropic Rearrangements of Metal‐Azulene Complexes;European Journal of Inorganic Chemistry;2021-11-15

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4. DFT and ab initio calculations of ionization potentials, proton affinities and bond dissociation enthalpies of aromatic compounds;Acta Chimica Slovaca;2019-10-01

5. Computational study of the electronic spectra of the rare gas fluorohydrides HRgF (Rg = Ar, Kr, Xe, Rn);Journal of Physics B: Atomic, Molecular and Optical Physics;2018-02-13

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