Data from: Accurate geometries for “mountain pass” regions of the Ramachandran plot using quantum chemical calculations

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关键词：

DFT;local structure;protein;B3LYP;backbone;poly-peptides;unusual arrangements

DOI：

doi:10.5061/dryad.f47h1

摘要：

predicts distances too large by about 0.15 ?. These results confirm that quantum chemistry computations add valuable support for detailed analysis of local

Data from: Theoretical, thermodynamic and electrochemical analysis of Biotin drug as an impending corrosion inhibitor for mild steel in 15% HCl

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关键词：

corrosion;electrochemistry;quantum chemistry;Drug

DOI：

doi:10.5061/dryad.1d3m8

摘要：

) methods. Quantum chemical calculation and Fukui analysis was done to correlate the experimental and theoretical data. The influence of concent

Data from: Hartree–Fock implementation using a Laguerre-based wave function for the ground state and correlation energies of two-electron atoms

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关键词：

quantum chemistry;Hartree Fock (HF) theory;Critical nuclear charge

DOI：

doi:10.5061/dryad.fr34t

摘要：

An implementation of the Hartree–Fock (HF) method using a Laguerre-based wave function is described and used to accurately study the ground state