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I. |
New molecules in release21: NaAl, CH3CSNH2, C6H12O, C4H10O+, C6H6+, CH4-, ... more |
Introduction
The CCCBDB contains:Experimental and computational thermochemical data for a selected set of 2069 gas-phase atoms and molecules.
Tools for comparing experimental and computational ideal-gas thermochemical properties.
Citation | NIST Computational Chemistry Comparison and Benchmark Database
NIST Standard Reference Database Number 101 Release 21, August 2020, Editor: Russell D. Johnson III http://cccbdb.nist.gov/ |
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A. | Description and use | |||
1. | Detailed summary of the CCCBDB | |||
Briefly, it consists of molecules with the following constraints:
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2. | Using the CCCBDB | |||
3. | Index of properties in the CCCBDB | |||
4. | List showing how many calculations are currently in the CCCBDB | |||
B. | Species in the CCCBDB | |||
1. | All the species in the CCCBDB | |||
2. | Species and properties you would like in the CCCBDB | |||
3. | Links to all experimental and all calculated data for one species | |||
4. | List of recently added molecules. | |||
5. | A calculated geometry for a molecule. | |||
To check whether or not a particular molecule is in the CCCBDB look at the "All experimental data for a given species" page in section II.A (experimental data section) | ||||
C. | Viewing Options | |||
1. | Choose units | |||
a. | Energy: kJ/mol or kcal/mol | |||
b. | Bond length: Å, pm, or a0(bohr) | |||
c. | Rotational Constant: cm-1 or GHz | |||
d. | Dipole and quadrupole: Debye or e a0 | |||
e. | Polarizability: a03 (bohr cubed) or Å3 (angstrom cubed) | |||
f. | Moment of inertia: amu Å2 or gm cm2 | |||
2. | Omit some methods and basis sets | |||
a. | Omit some methods | |||
b. | Omit some basis sets | |||
D. | Information about quantum chemistry and thermochemistry | |||
1. | A glossary of computational terms. | |||
2. | A brief description of the thermochemical quantities and methods. | |||
E. | Credits |