| Formula | V3H |
| Reduced formula | V3H |
| Stoichiometry | AB3 |
| Number of species | 2 |
| Number of atoms | 4 |
| Unique ID | 3 |
| Unit cell area [Å2] | 6.315 |
| Surface Material | V |
| Adsorbate | H |
| Reference molecule 1 | H2 |
| Adsorption energy with LDA [eV] | 0.357 |
| Adsorption energy with PBE [eV] | 0.602 |
| Adsorption energy with RPBE [eV] | 0.716 |
| Adsorption energy with BEEF-vdW [eV] | 0.671 |
| Adsorption energy with vdW-DF2 [eV] | 0.617 |
| Adsorption energy with mBEEF [eV] | 0.579 |
| Adsorption energy with mBEEF-vdW [eV] | 0.455 |
| Adsorption energy with EXX [eV] | 0.497 |
| RPA correlation adsorption energy extrapolated [eV] | 0.251 |
| Energy [eV] | -25.621 |
| Maximum force [eV/Å] | 0.789 |
| Total magnetic moment [μB] | 0.000 |