Linked Life Data

15651031

Source:http://linkedlifedata.com/resource/pubmed/id/15651031

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
4
pubmed:dateCreated
2005-1-20
pubmed:abstractText
The performances of the B3LYP density functional in the computation of harmonic and anharmonic frequencies were tested using 14 standard basis sets of double and triple zeta quality for a set of semirigid molecules containing from 4 to 12 atoms. The quality of the results is assessed by comparison with the most reliable computations available in the literature. The study reveals that the relatively cheap 6-31+G(d,p) basis set performs a very good job for harmonic frequency calculations and that B3LYP anharmonicities are in close agreement with the reference values irrespective of the basis set used. On these grounds "hybrid force fields" are proposed to achieve the best compromise between computer time and quality of the results.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Mar
pubmed:issn
0192-8651
pubmed:author
pubmed:copyrightInfo
Copyright 2005 Wiley Periodicals, Inc.
pubmed:issnType
Print
pubmed:volume
26
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
384-8
pubmed:year
2005
pubmed:articleTitle
Vibrational computations beyond the harmonic approximation: performances of the B3LYP density functional for semirigid molecules.
pubmed:affiliation
Dipartimento di Chimica, Università Federico II, Complesso Universitario Monte Sant'Angelo, Via Cintia, I-80126 Napoli, Italy.
pubmed:publicationType
Journal Article