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Dataset for "Quantum-mechanical treatment of thermal effects on structure and 13C NMR of Buckminsterfullerene C60"
Dataset: NMR chemical shift of confined 129Xe: coordination number, paramagnetic channels and molecular dynamics in a cryptophane-A biosensor
Dataset: Characteristic nuclear spin-induced optical rotation in oxygen-containing organic molecules
Toward Optimizing and Understanding Reversible Hyperpolarization of Lactate Esters Relayed from para-Hydrogen
Dataset: Computational NMR of the iron pyrazolylborate complexes [Tp2Fe]+ and Tp2Fe including solvation and spin-crossover effects
Dataset: Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism
Dataset: Unexpected NMR shieldings of sp- and sp2-hybridized carbon atoms in graphyne systems
Supporting Information for How to Predict the pKa of Any Compound in Any Solvent: Structures
Supporting Information for How to Predict the pKa of Any Compound in Any Solvent: Summary of all compounds
Dataset: Energetics and Exchange of Xenon and Water in a Prototypic Cryptophane-A Biosensor Structure
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