« Back
The Effect of Basis Set Choice on the Accuracy of Small Molecule Vibrational Frequencies
Poster Title: The Effect of Basis Set Choice on the Accuracy of Small Molecule Vibrational Frequencies
Submitted on 26 Mar 2015
Author(s): Cody E. Fagan, Larry S. Miller, Peter M. Smith
Affiliations: Westminster College Department of Chemistry
This poster was presented at Pittcon 2015
Poster Views: 907
View poster »

Poster Information
Abstract: In this work, we show the variance in basis set choice on the accuracy of vibrational frequencies (VF) in ten small molecules. The basis sets assessed are, cc-pVDZ, and cc- pVTZ by comparison to standards from the NIST experimental VF database in the Computational Chemistry Comparison and Benchmark Database (CCCBDB). Our results suggest that the most appropriate basis set choice is cc-pVTZ. We also look at the efficiency of Gaussian for each basis which is determined to have an average error of 0.0156% when using CCSD(T)/cc-pVTZ. We conclude that for small molecule VF, the most accurate choice is the CCSD(T)/cc-pVTZ combination.Summary: We showed how the variance on basis set choice impacts the accuracy of vibrational frequencies of several small molecules. References: (1) Lyakh,D.; Musial,M; Lotrich,V; Bartett,R. Chemical Reviews.
(2) Cramer, C. Essentials of Computational Chemistry theories and
models, 2nd ed,; John Wiley & Sons:West Sussex, 2004; pp
(3) Camiletti. G; Machado, S; Jorge, F. Journal of Computational
Chemistry. 2008,29,2434-2444.
Report abuse »
Ask the author a question about this poster.
Ask a Question »

Creative Commons

Related Posters

Microstructure Analysis of Cr-Mo-V-W High-Entropy Alloys
Daiki Ikeuchi

Assessment of Radiation Protection Awareness and Knowledge about Common Radiological Examination Doses among Healthcare Workers in Riyadh, Saudi Arabia
Alyousef K, Assiri A, Almutairi S, Aldalham T, Felimban G

The Good, the Bad and the Ugly: Selective single cell isolation
Sandra Lubos1,2, Nils K├Ârber1, Heide Marie Resch1, Iris Augustin2, Stefan Niehren1

Osteolytic jaw lesions
Dr. Amal Hassan Zakarya, Sarah Ahmed Mohamed, Noura Mohamed Kamal, Heba Ahmed Saleh, Ali Abd Elwahed

Evaluation of the Orion Outlier Detection Algorithm for Data Streams
Nam Phung