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• W2079716201 endingPage "589" @default.
• W2079716201 startingPage "581" @default.
• W2079716201 abstract "The torsional profile of biphenyl has been calculated by means of quantum-chemical perturbations and coupled-cluster methods of increasing accuracy. The performance of the various theoretical approaches has been assessed through a critical comparison with experimental barrier heights. The theoretical data indicate that the basis set effects become more critical than the correlation effects beyond the perturbational MP4 or variational CCSD(T) levels of theory to obtain the most accurate results. We also discuss the various additional corrections that would be required beyond the scope of our study to provide the best match to the experimental results." @default.
• W2079716201 created "2016-06-24" @default.
• W2079716201 creator A5032838497 @default.
• W2079716201 creator A5088056315 @default.
• W2079716201 date "2005-06-01" @default.
• W2079716201 modified "2023-10-02" @default.
• W2079716201 title "Anchoring the Torsional Potential of Biphenyl at the ab Initio Level: The Role of Basis Set versus Correlation Effects" @default.
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• W2079716201 doi "https://doi.org/10.1021/ct0500242" @default.
• W2079716201 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26641678" @default.
• W2079716201 hasPublicationYear "2005" @default.
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