Al-Hamdani, Yasmine S. published the artcileInteractions between large molecules pose a puzzle for reference quantum mechanical methods, HPLC of Formula: 191-07-1, the publication is Nature Communications (2021), 12(1), 3927, database is CAplus and MEDLINE.
Quantum-mech. methods are used for understanding mol. interactions throughout the natural sciences. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] are state-of-the-art trusted wavefunction methods that have been shown to yield accurate interaction energies for small organic mols. These methods provide valuable reference information for widely-used semi-empirical and machine learning potentials, especially where exptl. information is scarce. However, agreement for systems beyond small mols. is a crucial remaining milestone for cementing the benchmark accuracy of these methods. We show that CCSD(T) and DMC interaction energies are not consistent for a set of polarizable supramols. While there is agreement for some of the complexes, in a few key systems disagreements of up to 8 kcal mol-1 remain. These findings thus indicate that more caution is required when aiming at reproducible non-covalent interactions between extended mols.
Nature Communications published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, HPLC of Formula: 191-07-1.
Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia