Bibliographic Details
| Title: |
Effects of the basis set and of the exchange–correlation functional on the Inelastic Electron Tunneling signatures of 1,4-benzenedithiol. |
| Authors: |
Ségerie, Audrey1, Lin, Li-Li2, Liégeois, Vincent1, Luo, Yi2, Champagne, Benoît1 benoit.champagne@unamur.be |
| Source: |
Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy. Feb2014, Vol. 119, p34-41. 8p. |
| Subjects: |
Basis sets (Quantum mechanics), Inelastic scattering, Electron tunneling, Thiols, Quantum chemistry, Absorption spectra, Standard deviations |
| Abstract: |
Highlights: [•] B3LYP/cc-pVTZ is efficient to simulate Inelastic Electron Tunneling spectra. [•] Provided a scaling factor is used, the RMSE on the frequencies goes down to 18cm−1. [•] Triple-ζ basis sets is a good compromise between accuracy and computational needs. [•] Basis set effects on the IET intensities are larger than those of the XC functional. [Copyright &y& Elsevier] |
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Copyright of Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) |
| Database: |
Engineering Source |
