Understanding the energy it takes to build or break chemical bonds is essential for scientists
and engineers in a wide range of innovative fields, including catalysis, nanomaterials …

So many compounds, so many experiments reported by so many researchers using so
many methods Finding reliable data on bond dissociation energies (BDEs) can be like …

Composite ab initio CBS-Q and G3 methods were used to calculate the bond dissociation
energies (BDEs) of over 200 compounds listed in CRC Handbook of Chemistry and Physics …

The bond dissociation energy (enthalpy) is also referred to as bond disruption energy, bond
energy, bond strength, or binding energy (abbreviation: BDE, BE, or D). It is defined as the …

Advances in computational chemistry create an ongoing need for larger and higher-quality
datasets that characterize noncovalent molecular interactions. We present three benchmark …

A recently proposed double-hybrid functional called XYG3 and a semilocal GGA functional
(B97-D) with a semiempirical correction for van der Waals interactions have been applied to …

Here, we discuss that unlike bond dissociation energy (BDE) that is a state function quantity,
the energy components of the energy decomposition analysis (EDA), ie electrostatic …

The performance of a variety of high-level composite procedures, as well as lower-cost
density functional theory (DFT)-and second-order perturbation theory (MP2)-based methods …

We present four benchmark databases of binding energies for nonbonded complexes. Four
types of nonbonded interactions are considered: hydrogen bonding, charge transfer, dipole …

Bond lengths (r, Å) of typical carbon− carbon bonds correlate linearly with bond dissociation
energies (BDEs) in the full range of single, double, triple, and highly strained bonds, with …