The dataset contains simulation data and density functional theory calculations data for a computational study on modeling Nazarov Cyclization within a [Si4L6]8- Nanocage. The purpose of the dataset is for the data availability of the research.
METHODOLOGICAL INFORMATION
The methodology used to generate the dataset is a combination of molecular dynamics simulations and density functional theory calculations.
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Description of methods used for collection-generation of data:
Density functional theory calculations and molecular dynamics simulations.
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Methods for processing the data:
The submitted data were generated from the raw data with renaming some of files for better understanding of the file.
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Instrument- or software- specific information needed to interpret the data:
AMBER 16 - https://ambermd.org/
Gaussian 09 - https://gaussian.com/
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Environmental or experimental conditions:
computational environment
