| Formula | HMo3 |
| Reduced formula | HMo3 |
| Stoichiometry | AB3 |
| Number of species | 2 |
| Number of atoms | 4 |
| Unique ID | 13 |
| Unit cell area [Å2] | 6.970 |
| Surface Material | Mo |
| Adsorbate | H |
| Reference molecule 1 | H2 |
| Adsorption energy with LDA [eV] | 0.189 |
| Adsorption energy with PBE [eV] | 0.455 |
| Adsorption energy with RPBE [eV] | 0.571 |
| Adsorption energy with BEEF-vdW [eV] | 0.576 |
| Adsorption energy with vdW-DF2 [eV] | 0.541 |
| Adsorption energy with mBEEF [eV] | 0.437 |
| Adsorption energy with mBEEF-vdW [eV] | 0.363 |
| Adsorption energy with EXX [eV] | 0.855 |
| RPA correlation adsorption energy extrapolated [eV] | -0.252 |
| Energy [eV] | -33.374 |
| Maximum force [eV/Å] | 1.079 |
| Total magnetic moment [μB] | 0.000 |