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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Jun-2020 | i232104 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -167.80482999; eV | |||
 | 30-Jun-2020 | i230102 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -154.21572192; eV | |||
 | 5-May-2020 | 4R-red-CO₂-site-3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1863.80458446; eV | |||
 | 15-Mar-2021 | /water_oxidation_intermediates/001/hydrated pristine | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -1109.09431417; eV | |||
 | 15-Mar-2021 | /water_oxidation_intermediates/001/split 4b | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1101.23277913; eV | |||
 | 15-Mar-2021 | /water_oxidation_intermediates/001/hydrated start | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -1101.28743306; eV | |||
 | 15-Mar-2021 | /water_oxidation_intermediates/001/split 2b | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1092.10978632; eV | |||
 | 15-Mar-2021 | /water_oxidation_intermediates/001/hydrated -1 | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -1097.81382786; eV | |||
 | 15-Mar-2021 | /water_oxidation_intermediates/001/split 1 | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1097.07166913; eV | |||
 | 6-May-2019 | CP-3Pd-i14 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1103.90170384; eV |
Results 5511-5520 of 106051 (Search time: 0.006 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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