NIST Computational Chemistry Comparison and Benchmark Database - SRD 101
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 |
|
21 |
|
https://dx.doi.org/10.18434/T47C7Z |
Tags
- thermochemical-data
- benchmark-data
- vibrational-frequencies
- isomerization-enthalpies
- vibrational-zero-point-energy
- bond-angle
- bond-length
- point-group
- vibrational-frequency
- molecular-vibrations
- homo-lumo-gap
- zero-point-energies
- cccbdb
- integrated-heat-capacity
- chemistry
- hindered-rotor
- physics
- quantum-chemistry
- computational-chemistry
- molecular-geometry
- thermochemistry
- basis-functions
- vibration-frequencies
- electron-affinity
- atomization-enthalpy
- ideal-gas
- molecular-polarizability
- ab-initio
- benchmarks
- dipole-moment