Journal Article10.1063/1.1367373
Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited
Chat with Paper
AI Agents for this Paper
Find similar papers on Google Scholar, PubMed and Arxiv
Write a critical review of this paper
Analyze citations of this paper to find unaddressed research gaps
Citations
Unbiased disentanglement of conformational baths with the help of microwave spectroscopy, quantum chemistry, and artificial intelligence: The puzzling case of homocysteine.
Iker León,Marco Fusè,Elena R. Alonso,Santiago Mata,Giordano Mancini,Cristina Puzzarini,José L. Alonso,Vincenzo Barone +7 more
TL;DR: An integrated experimental-computational strategy for the accurate characterization of the conformational landscape of flexible biomolecule building blocks is proposed in this article , which is based on the combination of rotational spectroscopy with quantum-chemical computations guided by artificial intelligence tools.
14
Heats of Formation and Bond Dissociation Energies of the Halosilanes, Methylhalosilanes, and Halomethylsilanes
Daniel J. Grant,David A. Dixon +1 more
TL;DR: To achieve near chemical accuracy (+/-1 kcal/mol), three corrections were added to the complete basis set binding energies based on frozen core coupled cluster theory energies: a correction for core-valence effects, a Correction for scalar relativistic effects, and a corrections for first order atomic spin-orbit effects.
14
B3LYP investigation of HPO2, trans-HOPO, cis-HOPO, and their radical anions
TL;DR: In this paper, the B3lyP density functional method was used to determine the optimized geometries, harmonic vibrational frequencies, and anharmonic vibrational frequency of HPO 2 and the trans- and cis-isomers of HOPO.
14
The Oxidation of Sulfur Dioxide by Single and Double Oxygen Transfer Paths
TL;DR: Kinetic factors play a major role in the reactions of On XO(-), depending on the halogen atom and its oxidation state, and the formation of SO4(.-) is particularly significant with OIO(-).
14
Photochemistry of HOSO2 and SO3 and Implications for the Production of Sulfuric Acid.
Javier Carmona-García,Javier Carmona-García,Tarek Trabelsi,Antonio Francés-Monerris,Carlos A. Cuevas,Alfonso Saiz-Lopez,Daniel Roca-Sanjuán,Joseph S. Francisco +7 more
TL;DR: In this article, the photochemical properties of SO3 and HOSO2 were determined by means of high-level quantum chemical methodologies, and the potential impact of their light-induced reactivity is assessed within the context of the conventional acid rain generation mechanism.
14
References
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.
30.2K
•Book
Molecular Spectra and Molecular Structure
Gerhard Herzberg,J. W. T. Spinks +1 more
- 01 Jun 1992
16.6K
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
TL;DR: In this paper, a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness).
A fifth-order perturbation comparison of electron correlation theories
TL;DR: In this paper, a new augmented version of coupled-cluster theory, denoted as CCSD(T), is proposed to remedy some of the deficiencies of previous augmented coupledcluster models.
8.1K
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
TL;DR: The coupled cluster singles and doubles model (CCSD) as discussed by the authors is derived algebraically, presenting the full set of equations for a general reference function explicitly in spin-orbital form, and the computational implementation of the CCSD model, which involves cubic and quartic terms, is discussed and results are compared with full CI calculations for H2O and BeH2.
6.2K