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Assessing the accuracy of exchange-correlation functionals in density functio...

B2FIND2026-03-19 收录

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分子间相互作用

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https://b2find.eudat.eu/dataset/36f2a9b5-b405-5362-838a-9c9be12087af 数据链接链接失效反馈

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<p>We calculated the interaction energies of hydrogen-benzene and hydrogen-hydrogen complexes using dispersion-inclusive exchange-correlation functionals in density...

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分子间相互作用

化学键理论

Thiols can engage favorably with aromatic rings in S–H/π interactions, within abiological systems and within proteins. However, the underlying bases for S–H/π interactions are not well understood. The

acs.figshare.com2023-05-31 更新150

Detection of Weak Intramolecular Interactions in Ru 3 (CO) 12 by Topological Analysis of Charge Density Distributions

电子密度分析

分子间相互作用

The presence of weak intramolecular interactions among the axial carbon atoms in Ru3(CO)12, previously detected by topological analysis of the 120 K X-ray derived charge density, has been here confirm

NIAID Data Ecosystem40

Charge Density ( ρ b ) and Its Laplacian ( ∇ 2 ρ b ) at BCPs between Substrate and Main Residues at B3LYP/6-31+G (d,p) Level of Theory (a.u.).

电子密度分析

分子间相互作用

Charge Density (ρb) and Its Laplacian (∇2ρb) at BCPs between Substrate and Main Residues at B3LYP/6-31+G (d,p) Level of Theory (a.u.).

NIAID Data Ecosystem20

Multiple Noncovalent Bonding in Halogen Complexes with Oxygen Organics. I. Tertiary Amides

分子间相互作用

卤素复合物设计

The present work describes the structure and binding of adducts of N,N′-diacetylpiperazine with halogens and interhalogens based on combination of different experimental methods and quantum chemical c

NIAID Data Ecosystem50

Host-guest hydrogen bonding in high-pressure clathrates

高压化学

分子间相互作用

Clathrate hydrates are crystalline compounds consisting of hydrogen-bonded water molecules configured into cages enclosing guest molecules that are typically non-polar. Studies...

B2FIND20

Assessing the accuracy of exchange-correlation functionals in density functio...

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