Nuclear coordinates for the optimized structures, basis set variation, Fourier coefficients of the potential curves and the 2D-PES, potential energy surface depending on the dihedral angles α1 and α2

DataCite Commons2024-06-24 更新290

Data for: Test of the Validity of Bragg´s Rule for Mean Excitation Energies

化学物理

能量计算

We are investigated the effect of chemical binding on the validity of Bragg’s rule for the calculation of stopping cross sections and mean excitation energies. As test cases we use a series of small m

doi.org110

Low energy minima in the chlorate + 8H2O landscape from Isomers and energy landscapes of micro-hydrated sulfite and chlorate clusters

化学反应

能量计算

Structures and energies in kcal/mol for pictured low energy minima in the landscape for chlorate ions with 8 water molecules in XYZ format.

DataCite Commons2024-03-25 更新90

ANI-1

分子构象

能量计算

ANI-1 is a dataset of 20 million conformations with calculated non-equilibrium energy values. The conformations are based on a subset of the GDB-11 dataset, each molecule containing between 1 and 8 he

DataCite Commons2024-04-22 更新240

Data supporting "Accurate Total Energies from the Adiabatic-Connection Fluctuation-Dissipation Theorem"

量子化学

能量计算

This is data associated with the publication "Accurate Total Energies from the Adiabatic-Connection Fluctuation-Dissipation Theorem". Four systems are studied, each of which are detailed in the main p

DataCite Commons2024-12-17 更新100