Browsing by Subject hydrogen evolution reaction
Showing results 1 to 10 of 10
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 11-Feb-2025 | /H2 H2 | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | - | -6.726529; eV | | | |
 | 11-Feb-2025 | /Mo2O2S2_complexes Mo2O2S2-L1-0e | Buils, Jordi | AMS; 2021.101; r94406 | Geometry optimization | BP86 | - | -373.533351; eV | | | |
 | 11-Feb-2025 | /Mo2O2S2_complexes Mo2O2S2-L1-1e | Buils, Jordi | AMS; 2021.101; r94406 | Geometry optimization | BP86 | - | -376.589324; eV | | | |
 | 11-Feb-2025 | /Mo2O2S2_complexes Mo2O2S2-L1-2e | Buils, Jordi | AMS; 2021.101; r94406 | Geometry optimization | BP86 | - | -379.060639; eV | | | |
 | 11-Feb-2025 | /Protonations_for_2e_reduced_Mo2O2S2_complex/First_protonations_for_2e_reduced_Mo2O2S2_complex Mo2O2S2-2e-1H(Mo-H) | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | VWN | - | -412.498692; eV | | | |
 | 11-Feb-2025 | /Protonations_for_2e_reduced_Mo2O2S2_complex/First_protonations_for_2e_reduced_Mo2O2S2_complex Mo2O2S2-2e-1H(N-H) | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | VWN | - | -412.632441; eV | | | |
 | 11-Feb-2025 | /Protonations_for_2e_reduced_Mo2O2S2_complex/First_protonations_for_2e_reduced_Mo2O2S2_complex Mo2O2S2-2e-1H(O-H) | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | VWN | - | -411.846995; eV | | | |
 | 11-Feb-2025 | /Protonations_for_2e_reduced_Mo2O2S2_complex/Second_protonations_for_2e_reduced_Mo2O2S2_complex Mo2O2S2-2e-2H(Mo-H_S-H) | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | - | -379.330834; eV | | | |
 | 11-Feb-2025 | /Protonations_for_2e_reduced_Mo2O2S2_complex/Second_protonations_for_2e_reduced_Mo2O2S2_complex Mo2O2S2-2e-2H(O-H_Mo-H)_transition_state | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | - | -381.022236; eV | | | |
 | 11-Feb-2025 | /Protonations_for_2e_reduced_Mo2O2S2_complex/Second_protonations_for_2e_reduced_Mo2O2S2_complex Mo2O2S2-2e-2H(O-H_S-H)_transition_state | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | - | -378.093206; eV | | | |
