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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/0H2O H2bothtoO_ground | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -664.93091296; eV | |||
 | 6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/0H2O H2partdissoc_excited | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Single point | DFT | - | -666.20359878; eV | |||
 | 16-Feb-2023 | /M_S_din6_as_c2_25/Pd_S_din6_as_c2_25 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -604.87403580; eV | |||
 | 30-Jun-2023 | Ni-4xN6-pristine-4xN6-8.87_32 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1956.06747286; eV | |||
 | 30-Jun-2023 | Ni-4xN6-pristine-4xN6-8.52_27 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1956.22540515; eV | |||
 | 30-Jun-2023 | Ni-4xN6-pristine-4xN6-8.87_31 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1956.32407350; eV | |||
 | 30-Jun-2023 | Ni-4xN6-pristine-4xN6-8.61_30 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1956.26921995; eV | |||
 | 30-Jun-2023 | Ni-4xN6-pristine-4xN6-8.61_28 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1956.28438958; eV | |||
 | 30-Jun-2023 | Ni-4xN6-pristine-4xN6-8.61_29 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1956.19815244; eV | |||
 | 6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/2H2O CO2_ground | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -713.68077534; 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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