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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jan-2026 | /FG_dataset/amidines/ru/0001 ru-4aZ9-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -514.59291462; eV | |||
 | 16-Jan-2026 | /FG_dataset/group2/ru/0001 ru-4602-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -482.56868519; eV | |||
 | 19-Mar-2026 | /PTaW P01Ta01W02O13-0H-iso-1 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -5.62891699; Eh | |||
 | 6-Feb-2023 | /Geometries_and_energies/CoHAP/bulk bulk_m1x2 | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -308.28983060; eV | |||
 | 6-Feb-2023 | /Geometries_and_energies/CoHAP/bulk bulk_m1 | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -309.79226583; eV | |||
 | 6-Feb-2023 | /Geometries_and_energies/HAP/0001/3H2O clean | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -705.88290960; eV | |||
 | 6-Feb-2023 | /Geometries_and_energies/HAP/0001/3H2O CO2 | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -729.72951287; eV | |||
 | 6-Feb-2023 | /Geometries_and_energies/HAP/0001/2H2O CO2 | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -714.94898123; eV | |||
 | 6-Feb-2023 | /Geometries_and_energies/HAP/0001/0H2O H2 | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -667.37291846; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_24/Rh_S_din6_as_c2_24 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.36283847; eV |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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