Computational Chemistry Comparison and Benchmark Database
Scan day: 03 February 2014 UTC
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Description: NIST database of small molecules with well established heat of formation, including results from many computational methods, including semiempirical and ab initio with various basis sets.
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|Page title:||CCCBDB Computational Chemistry Comparison and Benchmark Database|
|Keywords:||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|
|Description:||The Computational Chemistry Comparison and Benchmark Database (CCCBDB) contains links to experimental and computational thermochemical data for a selected set of gas-phase atoms and molecules as well as tools for comparing experimental and computational ideal-gas thermochemical properties.|