Published August 21, 2023
| Version v1
Dataset
Open
Infrared lines of endo and exohedral metallofullerenes
Authors/Creators
- 1. Instituto de Astrofísica de Canarias
- 2. Universidad Autónoma de Madrid
- 3. Research Center for Theoretical and Experimental Physics, Chemistry and Space Sciences - China
Description
The simulated lines and spectra of the infrared features of metallofullerenes (28 species) are provided. Quantum chemical calculations have been performed to carried out the simulations in the framework of DFT at the B3LYP/6-31G(d) level of theory. The data is sorted in different folders for the lines and spectra, also indicating wether or not are neutral or charged species. A python script is also provided to convert lines into spectra defining the desire FWHM for the Lorentzian function (see README in uncompressed file Data.tar.gz).
Files
Files
(8.1 MB)
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md5:6c10370e4033dfd76aac952ab120bb71
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8.1 MB | Download |