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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Dec-2021 | /MainMechanism/Common SMe2 | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 1-Mar-2022 | Ru-3O-2Ce3-31_34 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -860.47959109; eV | |||
 | 1-Mar-2022 | Ru-3O-2Ce3-30_36 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -860.55914892; eV | |||
 | 1-Mar-2022 | Ru-3O-2Ce3-29_31 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -860.50159189; eV | |||
 | 22-Dec-2021 | /MainMechanism/Ti Int2-2O | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | -21.30219516; Eh | |||
 | 22-Dec-2021 | /BindingMode/Hf in_CmOOH_tBu | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /BindingMode/Hf out_CmOOH_Me | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /LigandCoordination/Ti Int3-ONMe3 | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /BindingMode/Ti in_HOOH_Me | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 1-Mar-2022 | Ru-3O-2Ce3-29_34 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -860.47753450; eV |
Results 60831-60840 of 104157 (Search time: 0.133 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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