Record Details

VIBFREQ1295

Harvard Dataverse (Africa Rice Center, Bioversity International, CCAFS, CIAT, IFPRI, IRRI and WorldFish)

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Field Value
 
Title VIBFREQ1295
 
Identifier https://doi.org/10.7910/DVN/VLVNU7
 
Creator Zapata Trujillo, Juan
McKemmish, Laura
 
Publisher Harvard Dataverse
 
Description Specifically, the VIBFREQ1295 database is provided as a csv file with each row containing specific information for the molecules in the database (e.g., total number of atoms and non-hydrogen atoms, and molecular classification), the experimental fundamental and calculated harmonic frequencies (with vibrational modes descriptions, symmetries, resolution, and references to the original publications), as well as references to the parent databases used in the development of VIBFREQ1295.

We also provide a PDF file detailing the acronyms in the csv file, as well as additional analysis supporting our findings described in the main manuscript.
 
Subject Chemistry
vibrational frequency
computational chemistry
harmonic vibrational frequency
 
Contributor McKemmish, Laura