Research Data Leeds Repository

Citation

Lehman, Julia and Roberts, Frances (2021) CH2I2 Spectral Data. University of Leeds. [Dataset] https://doi.org/10.5518/1083

Dataset description

Dataset for the full experimental CH2I2 spectrum covering 2932.6 to 3125.4 cm-1, the raw pgopher simulation, extracted spectrum, and line list for each nu_1 simulation and nu_6 simulation, the computational results for 5 different method and basis set combinations, and the computational pgoper simulational and extracted spectrum for the wB97X_def2QZVPP computational results.

Keywords:	rovibrational spectroscopy, diiodomethane, direct freqency comb spectroscopy,
Subjects:	F000 - Physical sciences > F100 - Chemistry > F170 - Physical chemistry
Divisions:	Faculty of Engineering and Physical Sciences > School of Chemistry
Related resources:	Location Type https://doi.org/10.1063/5.0081836 Publication https://eprints.whiterose.ac.uk/183911/ Publication
License:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited:	24 Feb 2022 16:55
URI:	https://archive.researchdata.leeds.ac.uk/id/eprint/928
Additional details Additional details Creators or authors: Creators ORCID Other ID Email Primary affiliation Primary affiliation ID Primary affiliation ID type Secondary affiliation Secondary affiliation ID Secondary affiliation ID type Lehman, Julia https://orcid.org/0000-0001-6610-6519 University of Leeds https://ror.org/024mrxd33 ror Roberts, Frances https://orcid.org/0000-0002-2094-8785 University of Leeds https://ror.org/024mrxd33 ror Type of data: Dataset Research funders: EPSRC, EPSRC Grant numbers: EP/R01518X/1, EP/R513258/1 Publication date: 2021 Resource language: English Metadata language: English Publisher: University of Leeds Contact email: j.lehman@leeds.ac.uk Last Modified: 28 Jun 2024 09:06

Files

Documentation

readme.txt [5kB] readme.txt [5kB] readme.txt [5kB] Security: Anyone File name: readme.txt Content type: Documentation Mime-Type: text/plain File size: 5kB

Data

Experimental spectrum [1MB] Experimental spectrum [1MB] Experimental spectrum [1MB] Security: Anyone File name: CH2I2_full_experimental_spectrum.txt Content type: Data Description: text file Mime-Type: text/plain License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 1MB

CH2I2 nu_6 experimental simulations [39MB] CH2I2 nu_6 experimental simulations [39MB] CH2I2 nu_6 experimental simulations [39MB] Security: Anyone File name: CH2I2_nu_6_experimental_simulations.zip Content type: Data Description: data, pgopher simulation, text file Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 39MB

CH2I2 nu_1 experimental simulations [28MB] CH2I2 nu_1 experimental simulations [28MB] CH2I2 nu_1 experimental simulations [28MB] Security: Anyone File name: CH2I2_nu_1_experimental_simulations.zip Content type: Data Description: data, pgopher simulation, text file Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 28MB

CH2I2 nu_6 computational simulation [1MB] CH2I2 nu_6 computational simulation [1MB] CH2I2 nu_6 computational simulation [1MB] Security: Anyone File name: CH2I2_nu_6_computational_simulation.zip Content type: Data Description: data, pgopher simulation Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 1MB

CH2I2 nu_1 computational simulation [927kB] CH2I2 nu_1 computational simulation [927kB] CH2I2 nu_1 computational simulation [927kB] Security: Anyone File name: CH2I2_nu_1_computational_simulation.zip Content type: Data Description: data, pgopher simulation Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 927kB

Computational Outputs [377kB] Computational Outputs [377kB] Computational Outputs [377kB] Security: Anyone File name: Computational_Outputs.zip Content type: Data Description: Computational log files Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 377kB