The equilibrium compositions of CH4, CO2, CO, H2, H2O and C under the methanation reaction of 1:2 CO:H2 syngas mixtures were supplied with this dataset The equilibrium composition was simulated for
The rich potential energy surface of the water undecamer (H2O)11 was explored with a basin hopping algorithm using a TIP4P potential and other methods followed by extensive ab initio MP2 minimizations
This dataset represents the data from the thermodynamic modeling of the manuscript from Siron et al. The folder "Data" contains all results for all computations in the form of .csv files. The folder "
