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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XVI.

Bibliographic Data

References dealing with geometry comparisons

Title	Journal	Volume	Issue	Pages	Year	Authors
Basis-Set-Free Local Density-Functional Calculations of Geometries of Polyatomic-Molecules	J. Chem. Phys.	99	5	3898-3905	1993	AD Becke, RM Dickson,
The prediction of molecular equilibrium structures by the standard electronic wave functions	J. Chem. Phys.	106	15	6430-6440	1997	J Gauss, J Olsen, P Jorgensen, T Helgaker,
Exact geometries from quantum chemical calculations	J. Mol. Struct.	567	0	275-293	2000
The Equilibrium N-H bond length	Chem. Phys.	260	1	65-81	2000	J Demaison, L Margules, JE Boggs,
The Theoretical Prediction of Molecular Radical Species: a Systematic Study of Equilibrium Geometries and Harmonic Vibrational Frequencies	J. Phys. Chem. A	105	42	9736-9747	2001	M Head-Gordon, EFC Byrd, CD Sherrill,
When is Substitution Structure Not Reliable?	J. Mol. Spect.	215		78-84	2002	J Demaison, HD Rudolph,
Reliability of ab initio (HF, post HF and DFT) methods and basis set dependencies for accurate prediction of equilibrium re distances of CO bond lengths	J. Mol. Struct. THEOCHEM	585	1	35-47	2002	A Neugebauer, G Hafelinger,

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