相关数据集
Gaussian Job Archive for C6H14O4
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
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Materials Data on Li5Mn6(BO3)6 by Materials Project
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For
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Rappe, ring opening, (cis), Def2-SVPP, TS2, G = -2880.050939, IRC
Gaussian 16 (C01) calculation
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Migration of hole polarons in anatase and rutile TiO₂ through piecewise-linear functionals
This dataset contains the optimized structures of hole polarons in anatase and rutile TiO₂, calculated using the DFT+U and PBE0(α) functionals, with parameters tuned to satisfy the piecewise linearity
DataCite Commons2026-03-12 更新80
Gaussian Job Archive for C11H16O2
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
NIAID Data Ecosystem50
