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Molecular structures and conformations: Experiment and theory
Author(s) -
Oberhammer Heinz
Publication year - 1998
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(19980130)19:2<123::aid-jcc4>3.0.co;2-w
Subject(s) - experimental data , gas phase , computer science , computational chemistry , statistical physics , chemistry , physics , mathematics , statistics
Theoretical calculations in combination with experimental gas phase structure research can be performed in two ways. The first is to support and improve experimental analyses by including additional data from theoretical calculations. This is to the advantage of the experiment. The second way is a comparison of geometric structures and conformational properties obtained with different theoretical methods with the experimental result. This comparison indicates which theoretical method or methods are suitable for a specific compound. This approach is to the advantage of the theory. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 123–128, 1998