The CCCBDB contains:
Experimental and computed (quantum mechanics) thermochemical data for a selected set of
atoms and small molecules.
Tools for comparing experimental and computational ideal-gas thermochemical properties.
Vibrational Frequencies, Rotational Constants, Electric Dipole, Electric Quadrupole, Polarizabilities
Molecules in the CCCBDB
mostly have the following constraints:
- Well-established experimental heat of formation.
- Atoms with atomic number less than 36 (Krypton) with only a few transition metals. We have added a few molecules containing Te, I, and Xe
- Less than 15 heavy atoms and less than 30 atoms total. Except for tetracene, triphenylmethane, coronene, and C60.
||NIST Computational Chemistry Comparison and Benchmark Database
NIST Standard Reference Database Number 101
Release 22, May 2022, Editor: Russell D. Johnson III
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