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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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