Work

Heats of formation on the way from B 2 H 6 to B 20 H 16 : thermochemical consequences of multicenter bonding in ab initio and DFT methods

Year: 2024

Type: article

Abstract: The objective of this study is to evaluate the effectiveness of various computational methods in reproducing the experimental heats of formation of boron hydrides using the atomization energy approach.

Source: Dalton Transactions

DOI: 10.1039/d4dt02589j

Authors: Jindřich Fanfrlík, Jan Řezáč, Drahomír Hnyk, Josef Holub

Institutions: Czech Academy of Sciences, Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Institute of Inorganic Chemistry

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Funder: Grantová Agentura České Republiky

Awards: Modeling Biologically Active Heteroborane Clusters, Data-driven approach to the development of next-generation semiempirical QM methods

OpenAlex ID: W4404079718

FWCI:

Cites: 48

Cited by:

Related to: 10