Experimental and computed (quantum mechanics) thermochemical data for a selected set of 2069 gas-phase 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 21, August 2020, Editor: Russell D. Johnson III http://cccbdb.nist.gov/ DOI:10.18434/T47C7Z
small molecules, thermochemical, quantum mechanics,
Curator: laiwei.cool@gmail.com