cccbdb

Overview

Computational Chemistry Comparison and Benchmark Database (CCCBDB) from NIST provides experimental and computed thermochemical and spectroscopic data for benchmarking quantum chemistry methods.

When to Use This Skill

Use this skill when you need to:

1. Benchmark quantum chemistry methods - Compare computed vs experimental values
2. Access thermochemical data - Enthalpies, free energies, heat capacities
3. Get vibrational frequencies - IR and Raman frequencies
4. Validate calculations - Compare your DFT/ab initio results with reference
5. Compare methods - B3LYP vs CCSD(T) vs HF performance
6. Access molecular geometries - Experimental and computed structures

Data Types

• Thermochemical data (enthalpies, free energies, heat capacities)
• Vibrational frequencies
• Molecular geometries (experimental and computed)
• Spectroscopic constants
• Computational method comparisons

Key Properties

• Enthalpy of formation
• Ionization energy
• Electron affinity
• Vibrational frequencies (IR, Raman)
• Rotational constants

Access Methods

• Web interface: Search by molecule name or formula
• Download: Text files, HTML tables
• No public API

Example Queries

Web: Molecule "water" -> View all computed vs experimental data
Web: Compare methods "B3LYP vs CCSD(T)" for property "bond length"
Web: Property "vibrational frequencies" for "CH4"

Resources

• Website: http://cccbdb.nist.gov