I have a two slab model of  MgTiH2 and other is MgTi. When we hydrogenate MgTi +H2(gass) we will get MgTiH2. How should i calculate enthalphy, heat of reaction for this.

My guess is E(MgTiH2)-E(MgTi)-E(H2).

where E(MgTiH2) is the electronic energy of MgTiH2 and so on.

I do have the electronic energy of MgTiH2 and MgTi but for H2, I think for H2 I have to use same INCAR file as that was used for MgTiH2 and MgTi and calculate the electronic energy value for H2 dimer or molecule.?

Am I right or something else needs to be done?

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