Comparing 3D alignment methods.

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For ground- and excited-state studies of large molecules, it is the state of the art to combine (time-dependent) DFT with dispersion-corrected range-separated hybrid functionals (RSHs), which ensures ...

Many low-cost or semiempirical quantum mechanical-based electronic structure methods suffer from the use of unpolarized minimal atomic orbital (AO) basis sets.

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NMR spectroscopy undoubtedly plays a central role in determining molecular structures across different chemical disciplines, and the accurate computational prediction of NMR parameters is highly desir...

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Many chemical investigations are supported by routine calculations of molecular structures, reaction energies, barrier heights, and spectroscopic properties. Most of these quantum-chemical calculatio...

Accurate benchmarks are key to assessing the accuracy and robustness of computational methods, yet most available benchmark sets focus on equilibrium geometries, limiting their utility for applications involving non-equilibrium structures such as ab initio molecular dynamics and automated reaction-path exploration. To address this gap, we introduce Wiggle150, a benchmark comprising 150 highly strained conformations of adenosine, benzylpenicillin, and efavirenz. These geometries—generated via metadynamics and scored using DLPNO-CCSD(T)/CBS reference energies—exhibit substantially larger deviations in bond lengths, angles, dihedrals, and relative energies than other conformer benchmarks. We evaluate a diverse array of computational methods, including density-functional theory, composite quantum chemical methods, semiempirical models, neural network potentials, and force fields, on predicting relative energies for this challenging benchmark set. The results highlight multiple methods along the speed–accuracy Pareto frontier and identify AIMNet2 as particularly robust among the NNPs surveyed. We anticipate that Wiggle150 will be used to validate computational protocols involving non-equilibrium systems and guide the development of new density functionals and neural network potentials.

RTCONF55-16K is a new, reactive conformational data set based on cost-efficient methods to assess different conformational analysis protocols. Our reference calculations underpinned the accuracy of th...

Despite the profound impact of Computational Chemistry (CC) on chemical research and understanding, it plays a negligible role in high school chemistry curricula. Integrating CC into high school educa...

The majority of enantioselective organocatalytic reactions occur in apolar or weakly polar organic solvents. Nevertheless, the influence of solute–solvent van der Waals forces on the relative kinetics...

Derivation and implementation of the analytical gradients for the iSwiG CPCM model with general coordinate-dependent radii. This is done using van der Waals cavities in combination with the DRACO sch...