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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Jun-2024 | /Intermediates/Rh/110 H3N_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 16-Jan-2026 | /FG_dataset/group2/pd/111 pd-4a01-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -315.46471336; eV | |||
 | 7-Jun-2024 | /Benchmark_adcluster_sites 1-6A-on100-adcluster_fixed-CO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
 | 19-Mar-2026 | /PTaW P00Ta01W02O11-2H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -5.03560160; Eh | |||
 | 11-Sep-2023 | /intermediates-electric-field Cu(111)-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 | - | -892.37512433; eV | |||
 | 11-Sep-2023 | /intermediates-electric-field Cu(111)-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 | - | -891.79269999; eV | |||
 | 11-Sep-2023 | /intermediates-electric-field Cu(100)-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 | - | -880.87693664; eV | |||
 | 11-Sep-2023 | /intermediates-electric-field Cu(111)-6x6-dmphen-E-p02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -891.13868513; eV | |||
 | 11-Sep-2023 | /intermediates-electric-field Cu(111)-6x6-dmphen-E-n02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -891.58319090; eV | |||
 | 11-Sep-2023 | /intermediates-electric-field Cu(100)-6x6-dmphen-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -880.39657507; eV |
Results 28721-28730 of 103542 (Search time: 0.016 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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