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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-May-2022 | /AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-Au-COCH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -286.10463689; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-Au-2CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -290.02412356; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -259.07706554; eV | |||
 | 25-Jun-2024 | /Intermediates/Rh/100 C4H9NO2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -418.89788726; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/au/111 au-4aZc-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -241.32725807; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-CO-CH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -291.16606843; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-COCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -291.19978252; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-COCH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -286.77030250; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-2CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -291.66384394; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-COCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -289.63282849; 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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