Related Experiment Video
Updated: Mar 29, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Core-core and core-valence correlation energy atomic and molecular benchmarks for Li through Ar
Duminda S Ranasinghe1, Michael J Frisch1, George A Petersson1
1Hall-Atwater Laboratories of Chemistry, Wesleyan University, Middletown, Connecticut 06459-0180, USA.
Abstract:
We have established benchmark core-core, core-valence, and valence-valence absolute coupled-cluster single double (triple) correlation energies (±0.1%) for 210 species covering the first- and second-rows of the periodic table. These species provide 194 energy differences (±0.03 mEh) including ionization potentials, electron affinities, and total atomization energies. These results can be used for calibration of less expensive methodologies for practical routine determination of core-core and core-valence correlation energies.
More Related Videos
08:44Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
Published on: August 22, 2017
06:561,3,5-Triphenylbenzene and Corannulene as Electron Receptors for Lithium Solvated Electron Solutions
Published on: October 10, 2016
Related Concept Videos
Atomic Radii and Effective Nuclear Charge
Nuclear Binding Energy
Atomic Structure
Atomic Structure
Bond Energies and Bond Lengths
Ionization Energy