National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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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