Benchmark-Quality Atomization Energies for BeH and BeH2 | Zendy

Monica Vasiliu | Zendy; Kirk A. Peterson | Zendy; David A. Dixon | Zendy

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Benchmark-Quality Atomization Energies for BeH and BeH₂

Author(s) -

Monica Vasiliu,

Kirk A. Peterson,

David A. Dixon

Publication year - 2017

Publication title -

journal of chemical theory and computation

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 2.001

H-Index - 185

eISSN - 1549-9626

pISSN - 1549-9618

DOI - 10.1021/acs.jctc.6b01154

Subject(s) - diagonal , scalar (mathematics) , physics , atomic physics , benchmark (surveying) , chemistry , quality (philosophy) , mathematics , quantum mechanics , geometry , geography , geodesy

The total atomization energies for BeH and BeH 2 have 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 BeH 2 with error of at most ±0.3 kcal/mol.

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