BEGDB

BEGDB aggregates highly accurate quantum mechanical (QM) calculations of molecular structures, energies, and properties as benchmark reference data for computational chemistry and molecular modeling.

Key Features:

• Data Collection: Compiles benchmark coupled-cluster single-double and perturbative triple excitations (CCSD(T)) calculations extrapolated to the complete basis set (CBS) limit.
• Data Content: Provides molecular geometries, total and relative energies, and derived properties obtained from high-precision QM calculations.

Scientific Applications:

• Method validation: Supplies reference data for validating electronic structure methods and benchmarking new quantum chemistry algorithms.
• Force field and model development: Serves as a source of high-accuracy energies and geometries for parametrizing force fields and other predictive models in molecular simulations.
• Education and training: Offers benchmark examples for teaching and training in quantum chemistry and computational modeling.

Methodology:

Entries are based on CCSD(T) calculations extrapolated to the complete basis set (CBS) limit.