Summary

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IUPAC name


Liquid properties

PropertyUnitT (K)ExperimentGAFF-ESP-2012OPLSCGenFFCOSMO-RSkowwinGAFF-ESPXlogP3

Flexible models Hydrogen constrained All bonds constrained.


Gas properties

PropertyUnitT (K)ExperimentG2G3G4CBS-QB3W1BDW1UB3LYP/aug-cc-pVTZBSCGenFFGAFF-BCC-2018GAFF-ESP-2018AXppAXpgAXps


Simulated gas-phase frequencies


References