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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2025 | /References/HSE-13_D3 py | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -76.32968566; eV | |||
 | 6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/Co_sub_positions 4 | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -704.53098778; eV | |||
 | 30-Jun-2023 | Ni-4xN6-pristine-4xN6-5.64_10 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1956.50120183; eV | |||
 | 30-Jun-2023 | Ni-4xN6-pristine-4xN6-6.85_16 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1956.37829479; eV | |||
 | 30-Jun-2023 | Ni-4xN6-pristine-4xN6-6.15_11 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1956.29449192; eV | |||
 | 30-Jun-2023 | Ni-4xN6-pristine-4xN6-6.39_12 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1956.31835908; eV | |||
 | 30-Jun-2023 | Ni-4xN6-pristine-4xN6-6.51_13 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1956.48565930; eV | |||
 | 30-Jun-2023 | Ni-4xN6-pristine-4xN6-6.51_14 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1955.98665271; eV | |||
 | 30-Jun-2023 | Ni-4xN6-pristine-4xN6-6.51_15 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1956.25383644; eV | |||
 | 30-Jun-2023 | Ni-4xN6-pristine-4xN6-6.85_17 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1956.39936117; eV |
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- 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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