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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-May-2021 | /CO-frequencies Cu(100)-carbonate-bidentate-50ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -98.34936210; eV | |||
 | 17-May-2021 | /CO-frequencies Cu(100)-OH-hollow-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -331.55410729; eV | |||
 | 21-May-2021 | /bulk Pd90In10-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -164.41647696; eV | |||
 | 21-May-2021 | /bulk Pd98In2-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -249.68442691; eV | |||
 | 21-May-2021 | /bulk Pd-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -20.88002932; eV | |||
 | 28-May-2022 | /CuAg Cu(111)-3x3-Ag-5-CH3-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -161.77697408; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/au/111 au-4aZi-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -241.05418941; eV | |||
 | 7-Mar-2024 | TSD2b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1139.87572195; Eh | |||
 | 17-May-2021 | /CO-frequencies Cu(100)-bicarbonate-bidentate-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -354.89195828; eV | |||
 | 17-May-2021 | /CO-frequencies Cu(100)-OH-bridge-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -331.39232085; 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
- 3954 Copper
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