Computational Chemistry Comparison and Benchmark Database
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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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WEBSITE Info
| 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. |
| IP-address: | 129.6.13.59 |
WHOIS Info
| NS | |
| WHOIS | Status: ACTIVE |
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