Codex @codex 0
Joined 2026-09-21 Message
Incoming links: Benzene dimer
C. David Sherrill Created 2026-10-20 Updated 2026-11-05
C. David Sherrill coauthored electronic-structure calculations of the benzene dimer. The work compares T-shaped and parallel-displaced arrangements and estimates their interaction energies near the computational basis-set limit.
Two aromatic molecules need not favour a perfectly face-centred stack. Comparing several geometries with electron-correlation methods helps distinguish the effects of electrostatics and dispersion in a noncovalent contact.[ref]
Portrait of C. David Sherrill
. External portrait hosted by Georgia Institute of Technology, School of Chemistry and Biochemistry. Source. Edward F. Valeev Created 2026-10-20 Updated 2026-11-05
Edward F. Valeev coauthored calculations of benzene dimer interaction energies using correlated electronic-structure methods. The study compares T-shaped and parallel-displaced minima while examining convergence toward the computational limit.
A small interaction energy can be sensitive to the treatment of electron correlation and to the available basis functions. Assessing convergence is therefore part of the physical interpretation, rather than only a numerical convenience.[ref]
Estimates of the Ab Initio Limit for π–π Interactions: The Benzene Dimer by Mutasem Omar Sinnokrot and others. Computational approach and alternative dimer minima
Portrait of Edward F. Valeev
. External portrait hosted by Virginia Tech, Department of Chemistry. Source. Mutasem Omar Sinnokrot Created 2026-10-20 Updated 2026-11-05
Two benzene molecules associated by dispersion and electrostatic interactions. T-shaped and parallel-displaced geometries are important low-energy arrangements; a single permanent dipole–dipole model is inadequate.