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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2026 | /SiTaW Si01Ta02W07O31-3H-iso-3601 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -13.65573904; Eh | |||
 | 6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/0H2O H2partdissoc_ground | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -666.76405368; eV | |||
 | 6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/1H2O clean_ground | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -675.25602900; eV | |||
 | 6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/2H2O CO_ground | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -705.74192631; eV | |||
 | 6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/0H2O clean_excited | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Single point | DFT | - | -659.22906831; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_25/Co_S_din6_as_c2_25 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.91864303; eV | |||
 | 3-Feb-2023 | /Cu-Pb_surfaces Cu100_CO3-t | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -420.34392216; eV | |||
 | 3-Feb-2023 | /Cu-Pb_surfaces Cu100_HCO3 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -424.45886802; eV | |||
 | 3-Feb-2023 | /Cu-Pb_surfaces Cu100_H | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -393.67801876; eV | |||
 | 3-Feb-2023 | /Cu-Pb_surfaces Cu110 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -435.49919567; eV |
Results 42211-42220 of 103542 (Search time: 0.023 seconds).
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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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