This notebook shows how to

Written using:

We use the Materials Project API to obtain energies of compounds.

Get all H, P, V, O, C entries by MPRester

Remove CO, CO2, H2O, VPO5 entries from all_entries, use experimental data and our own calculations

Get POTCAR of C, H, O for EC to construct its ComputedEntry

EC solid phase: Enthalpy of formation of solid at standard conditions = -590.9 (kJ/mol)

(http://webbook.nist.gov/cgi/cbook.cgi?ID=C96491&Units=SI&Mask=2#Thermo-Condensed)

EC liquid phase: Enthalpy of formation of solid at standard conditions = -682.8 (kJ/mol)

(http://webbook.nist.gov/cgi/cbook.cgi?ID=C96491&Units=SI&Mask=2#Thermo-Condensed)

Get total energy by experimental formation energy, elemental energies and correction to construct EC ComputedEntry. Apply corection for gas such as O2 etc. Ref: https://journals.aps.org/prb/pdf/10.1103/PhysRevB.73.195107

Use my own calculation entries

CO solid phase: Enthalpy of formation of solid at standard conditions = -1.15 (eV/f.u.) = -110.5 (kJ/mol)

https://en.wikipedia.org/wiki/Carbon_monoxide_%28data_page%29

CO gas phase: Enthalpy of formation of gas at standard conditions = -1.15 (eV/f.u.) = -110.53 (kJ/mol)

https://en.wikipedia.org/wiki/Carbon_monoxide_%28data_page%29

CO2 gas phase: Enthalpy of formation of gas at standard conditions = -4.43 (eV/f.u.) = −393.52 (kJ/mol)

https://en.wikipedia.org/wiki/Carbon_dioxide_%28data_page%29

H2O liquid phase: Enthalpy of formation of liquid at standard conditions = -286.629 (kJ/mol)

http://www1.lsbu.ac.uk/water/water_properties.html