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

量子化学

分子物理学实验

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

グライム計算Dataset.pptx

计算化学

电解质研究

DFT calculation results and self-diffusion coefficients obtained from MD simulations for [diglyme-AlCl2]+ [AlCl4-] electrolytes.

DataCite Commons2025-04-22 更新40