| Formula | HPd3 |
| Reduced formula | HPd3 |
| Stoichiometry | AB3 |
| Number of species | 2 |
| Number of atoms | 4 |
| Unique ID | 16 |
| Unit cell area [Å2] | 6.766 |
| Surface Material | Pd |
| Adsorbate | H |
| Reference molecule 1 | H2 |
| Adsorption energy with LDA [eV] | -0.444 |
| Adsorption energy with PBE [eV] | -0.044 |
| Adsorption energy with RPBE [eV] | 0.125 |
| Adsorption energy with BEEF-vdW [eV] | 0.229 |
| Adsorption energy with vdW-DF2 [eV] | 0.226 |
| Adsorption energy with mBEEF [eV] | -0.063 |
| Adsorption energy with mBEEF-vdW [eV] | -0.171 |
| Adsorption energy with EXX [eV] | -0.306 |
| RPA correlation adsorption energy extrapolated [eV] | 0.230 |
| Energy [eV] | -13.849 |
| Maximum force [eV/Å] | 0.259 |
| Total magnetic moment [μB] | 0.000 |