Research data supporting "Applying Support-Vector Machine Learning Algorithms towards Predicting Host-Guest Interactions with Cucurbit[7]uril"
Repository URI
Repository DOI
Change log
Authors
Tabet, Anthony
Gebhart, Thomas
Wu, Guanglu
Readman, Charlie
Description
DFT simulations were run using Gaussian 09 on organic small molecules that are known guests to cucurbit[7]uril. Controls are also included. This data supports the manuscript entitled "Applying Support-Vector Machine Learning Algorithms towards Predicting Host-Guest Interactions with Cucurbit[7]uril".
Version
Software / Usage instructions
Gaussian 09
Keywords
DFT simulations
Publisher
Sponsorship
Engineering and Physical Sciences Research Council (EP/L027151/1)
Leverhulme Trust (RP2013-SL-008)
Leverhulme Trust (RP2013-SL-008)