Data provided by National Institute of Standards and Technology
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.
About this Dataset
Updated: 2024-02-22
Metadata Last Updated:
2016-10-01
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ab initio
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| Title | 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. |
| Modified | 2016-10-01 |
| Publisher Name | National Institute of Standards and Technology |
| Contact | mailto:russell.johnson@nist.gov |
| Keywords | 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 , vibration frequencies , vibrational frequencies , vibrational frequency , vibrational zero point energy , zero-point energies |
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"title": "NIST Computational Chemistry Comparison and Benchmark Database - SRD 101",
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