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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Feb-2023 | /Cu-Pb_surfaces Cu111 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -289.45521075; eV | |||
 | 6-Feb-2023 | /Geometries_and_energies/CoHAP/bulk bulk_m2_cell_shrink | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -310.19974157; eV | |||
 | 30-Jun-2023 | Ni-4xN6-pristine-4xN6-7.38_19 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1956.18784633; eV | |||
 | 30-Jun-2023 | Ni-4xN6-pristine-4xN6-7.68_23 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1956.14677106; eV | |||
 | 30-Jun-2023 | Ni-4xN6-pristine-4xN6-7.68_22 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1956.28635068; eV | |||
 | 30-Jun-2023 | Ni-4xN6-pristine-4xN6-7.48_21 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1956.43415846; eV | |||
 | 30-Jun-2023 | Ni-4xN6-pristine-4xN6-8.52_26 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1955.89223800; eV | |||
 | 30-Jun-2023 | Ni-4xN6-pristine-4xN6-8.06_25 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1956.35246300; eV | |||
 | 30-Jun-2023 | Ni-4xN6-pristine-4xN6-8.06_24 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1956.36945343; eV | |||
 | 30-Jun-2023 | Ni-4xN6-pristine-4xN6-7.48_20 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1956.44824586; 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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