National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

XIV.

Reaction data

A.	User specified reaction at 0K.
B.	User specified reaction at 298K.
C.	Atomization enthalpies.
D.	Atomization enthalpies at 298K.
E.	Enthalpy of formation at semiempirical levels.
F.	List of isomers
G.	Compare Reaction Entropies at 298K
H.	Isodesmic reaction product suggestions
	You enter reactants and this page suggests products to form an isodesmic reaction.
	1.	Newer isodesmic reaction suggestion page
I.	Suggestions for species with well defined experimental enthalpies of formation
J.	Binary decomposition search. Given "A" what are possible products "B" and "C" and their relative enthalpies.
K.	Transition States
	1.	Enthalpies
	2.	Vibrational frequencies
	3.	Geometries
	4.	Raw Energies
	5.	Intrinsic Reaction Coordinate (IRC)