Pealkiri: CCCBDB introduction navigation
Kirjeldus: The Computational Chemistry Comparison and Benchmark Database (CCCBDB) contains links to
experimental and computatio
Märksõnad: Computational chemistry, thermochemistry,
ab initio, enthalpy, entropy, vibrational frequencies,
molecular geometries, dipole moment, quadrupole, polarizability,
atomic charges, vibrational scaling factor, heat of formation, bond length,
bond angles, internal rotation, inversion
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