This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract In this paper we present the Uppsala Quantum Chemistry package (UQUANTCHEM), a new

NIAID Data Ecosystem80

QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules

量子化学计算

分子哈密顿量预测

This is the official QH9 datasets from paper 'QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules'. QH9 is a new Quantum Hamiltonian dataset providing precise Hamiltonian matrices for

Zenodo2024-03-28 更新60

Intermolecular contacts between Se atoms (Å) comparable with the sum of van der Waals radii (2 x 1.90 Å).

分子间相互作用

原子间距离

The uncertainties of these distances are 0.001 Å.

NIAID Data Ecosystem100

Planar Tetracoordinated Silicon (ptSi): Room-Temperature Stable Compounds Containing Anti-van’t Hoff/Le Bel Silicon

硅化合物

量子化学计算

While a variety of compounds containing planar tetracoordinated carbon (ptC), the so-called anti-van’t Hoff/Le Bel carbon, are known experimentally, stable systems containing planar tetracoordinated s

Figshare2020-12-21 更新70

O - H ...Pi bonded Pyridine – (Water)n=1-4 Complexes: DFT input and output files

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