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资源简介：
Gaussian Calculation
应用场景：
创建时间：
2017-03-01
相关数据集
Gaussian Job Archive for C6H6Br10
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
DataCite Commons2020-09-04 更新60
Gaussian Job Archive for C22H30MoN4S4
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
DataCite Commons2020-09-05 更新50
Replication Data for: A Computational Protocol for VCD spectra of Cyclic Pept...
This dataset contains output files for a conformational search (CREST 2.8), optimized geometries, frequencies and Vibrational Circular Dichroism (VCD) properties (Gaussian 16...
B2FIND30
Born-Oppenheimer vibrational-rotational dissociation energies eigenvalues for the hydrogen molecular ion
These are the vibrational-rotational energies for the ground electronic state of the hydrogen molecular ion calculated using the Born-Oppenheimer potential without corrections. The 423 energies E(v,N)
DataCite Commons2020-09-04 更新50
グライム計算Dataset.pptx
DFT calculation results and self-diffusion coefficients obtained from MD simulations for [diglyme-AlCl2]+ [AlCl4-] electrolytes.
DataCite Commons2025-04-22 更新40
