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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Mar-2022 | Pt-4O-2Ce3-30_31 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -857.36485275; eV | |||
 | 6-Aug-2020 | /freq/intermediates/Cu/F top | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -138.22097600; eV | |||
 | 4-Jun-2019 | H2_molecule | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -6.77022674; eV | |||
 | 25-Jun-2024 | /Intermediates/Rh/100 C4H9NO2_5 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -418.20808035; eV | |||
| 25-Jun-2024 | /Intermediates/Ag/100 C3H7NO | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -191.52553708; eV | |||
| 25-Jun-2024 | /Intermediates/Ni/110 HN | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
| 28-May-2019 | /M2O7_2H_1iso M2O7_2H_1iso | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | |||
| 28-May-2019 | /M2O7_2H_2iso M2O7_2H_2iso | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | |||
| 28-May-2019 | /M1O4_2H M1O4_2H | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | |||
| 28-May-2019 | /M2O7_1H M2O7_1H | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - |
Results 24811-24820 of 93762 (Search time: 0.017 seconds).
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Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3859 Copper
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