1. kcal/mol, est. CCSD(T)/aug-cc-pVTZ
Theoretical Investigations of the Nature of p-p Interactions C. David Sherrill, School of Chemistry and Biochemistry, Georgia Institute of Technology Atlanta, GA
Substituent Effects
kcal/mol, est. CCSD(T)/aug-cc-pVTZ
Comparison of aromatic and aliphatic CH/p interactions
J. Phys. Chem. A, 110, (2006)
Best theory: kJ/mol Experiment: kJ/mol
Sublimation Energy of Crystalline Benzene
First accurate, first-principles computation of a lattice energy for an organic crystal. Chem. Eur. J. 14, 2542 (2008)