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whether this is a good choice for charged molecules?
any density-driven or delocalization errors creep up in torsion scans as shown in Burke’s papers (https://dx.doi.org/10.1021/acs.jpclett.1c00426 )
how good it is in describing problematic chemistries, like
biaryl torsion barriers (http://dx.doi.org/10.1021/ct5004725 ).
chalcogen, halogen interactions (http://doi.org/10.1021/acs.jctc.1c00006 ). Strong polarizability from these elements induce strong dispersion interactions, and there is a need to check on how the current level of theory is performing and whether the dispersion corrections are good enough to compensate for that.
and non covalent interactions in general.
transferability of accuracy shown in density functional benchmarks with larger basis sets (from literature) to smaller basis sets?
Scope
Must have:
Accuracy of torsional profiles, accuracy of dipole and quadrupole moments, comparison of computational performance of methods
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