Description
The NIST Computational Chemistry Comparison and Benchmark Database is a collection of experimental and ab initio thermochemical properties for a selected set of gas-phase molecules. The goals are to provide a benchmark set of experimental data for the evaluation of ab initio computational methods and allow the comparison between different ab initio computational methods for the prediction of gas-phase thermochemical properties. The data files linked to this record are a subset of the experimental data present in the CCCBDB.
Resources
| Name | Format | Description | Link |
|---|---|---|---|
| DOI access for NIST Computational Chemistry Comparison and Benchmark Database - SRD 101 | HTML | Open resource |
Tags
- ab-initio
- atomization-enthalpy
- basis-functions
- benchmark-data
- benchmarks
- bond-angle
- bond-length
- cccbdb
- chemistry
- computational-chemistry
- dipole-moment
- electron-affinity
- hindered-rotor
- homo-lumo-gap
- ideal-gas
- integrated-heat-capacity
- isomerization-enthalpies
- molecular-geometry
- molecular-polarizability
- molecular-vibrations
- physics
- point-group
- quantum-chemistry
- thermochemical-data
- thermochemistry
- vibrational-frequencies
- vibrational-frequency
- vibrational-zero-point-energy
- vibration-frequencies
- zero-point-energies