This is a set of 162328 gold-platinum (AuPt) nanoparticle FINAL CONFIGURATIONS, for use in data-driven studies. These structures have been optimised (fully relaxed) using molecular dynamics with an em

DataCite Commons2024-08-05 更新60

CaCO3(H2O)4 minima obtained at HF and MP2 levels

量子化学计算

分子结构优化

CaCO3(H2O)4 optimized structures, obtained at the HF/6-31G* and MP2/6-311++G** levels. Electronic energy and ZPE included in each file.

Figshare2019-02-13 更新60

Gd@C74

金属富勒烯计算

分子结构优化

xyz structure file of DFT optimised Gd@C74 molecule

The Royal Society Figshare2018-09-19 更新60

endo-reactant replicating G03 lit calc( Lit: E =-823.551090020, G = -823.40459), re-opt to remove -ve frequency, RMS 0.000018762, E = -823.5516306 ,G =-823.403055 DG = +0.71

量子化学计算

分子结构优化

Gaussian 16 (C01) calculation

DataCite Commons2024-08-06 更新60

xyz_main_structures

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