title: Benchmark-Quality Atomization Energies for BeH and BeH2.
abstract: The total atomization energies for BeH and BeH2have been calculated using the Feller-Peterson-Dixon approach to better than ±1 kcal/mol. The calculations are based on CCSD(T) all-electron calculations extrapolated to the complete limit, and CCSDT and CCSDTQ corrections are included. A scalar relativistic correction and a diagonal Born-Oppenheimer correction are included. Accurate zero-point energies are used. The total atomization energies at 0 K are 47.7 kcal/mol for BeH and 140.0 kcal/mol for BeH2with error of at most ±0.3 kcal/mol.
authors.affiliation: Department of Chemistry, The University of Alabama , Shelby Hall, Tuscaloosa, Alabama 35487-0336, United States.
authors.forename: Monica
authors.initials: M
authors.lastname: Vasiliu
authors.affiliation: Department of Chemistry, Washington State University , Pullman, Washington 99164-4630 United States.
authors.forename: Kirk A
authors.initials: KA
authors.lastname: Peterson
authors.affiliation: Department of Chemistry, The University of Alabama , Shelby Hall, Tuscaloosa, Alabama 35487-0336, United States.
authors.forename: David A
authors.identifier: http://orcid.org/0000-0002-9492-0056
authors.initials: DA
authors.lastname: Dixon