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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Jun-2024 | /Benchmark_adcluster_sites 1-6A-on111-adcluster_fixed-CO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
 | 11-Sep-2023 | /intermediates-electric-field Cu(711)-6x6-Cu(dmphen)-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -715.05612410; eV | |||
 | 11-Sep-2023 | /intermediates-electric-field Cu(711)-6x6-Cu(dmphen)-E-n02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -715.58655654; eV | |||
 | 11-Sep-2023 | /intermediates-electric-field Cu(711)-6x6-Cu(dmphen)-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -715.24938005; eV | |||
 | 11-Sep-2023 | /intermediates-electric-field Cu(711)-6x6-Cu(dmphen)-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -716.03672038; eV | |||
 | 11-Sep-2023 | /intermediates-electric-field Cu(711)-6x6-dmphen-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -714.86261060; eV | |||
 | 11-Sep-2023 | /intermediates-electric-field Cu(711)-6x6-dmphen-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -714.66672135; eV | |||
 | 11-Sep-2023 | /intermediates-electric-field Cu(711)-6x6-dmphen-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -714.86144504; eV | |||
 | 11-Sep-2023 | /intermediates-electric-field Cu(711)-6x6-dmphen-E-p02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -714.71557802; eV | |||
 | 11-Sep-2023 | /intermediates-electric-field Cu(711)-6x6-dmphen-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -714.71544234; 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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