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Gaussian Calculation
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2019-12-03
相关数据集
Planar Tetracoordinated Silicon (ptSi): Room-Temperature Stable Compounds Containing Anti-van’t Hoff/Le Bel Silicon
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
QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules
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
Uquantchem: A versatile and easy to use quantum chemistry computational software
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
Ethyl acrylate single point energy refinement (def2qzvpp, MN15L)
Gaussian 16 AVX2 version and C01 revision single point energy refinement using the geometry optimised structure from the corresponding def2tzvpp calculation
DataCite Commons2024-05-08 更新60
