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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Apr-2019 | /OO_O/0_oxyls 0_oxyls | Petrus, Enric | ADF; 2016 | Geometry optimization TS | DFT | TZP | - | |||
 | 2-Aug-2018 | MDsnap_dimer2_4400 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2218.34687065; eV | |||
 | 2-Aug-2018 | MDsnap_dimer1_2280 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2221.14857703; eV | |||
 | 6-Aug-2020 | /workfunctions Ag | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -93.93764008; eV | |||
| 30-Apr-2019 | /OO_O/2_oxyls/1iso 1iso | Petrus, Enric | ADF; 2016 | Geometry optimization TS | DFT | TZP | - | |||
| 30-Apr-2019 | /OO_O/2_oxyls/3iso 3iso | Petrus, Enric | ADF; 2016 | Geometry optimization TS | DFT | TZP | - | |||
| 30-Apr-2019 | /OO_O/3_oxyls/1iso 1iso | Petrus, Enric | ADF; 2016 | Geometry optimization TS | DFT | TZP | - | |||
| 30-Apr-2019 | /OO_O/3_oxyls/2iso 2iso | Petrus, Enric | ADF; 2016 | Geometry optimization TS | DFT | TZP | - | |||
| 30-Apr-2019 | /OO_O/2_oxyls/2iso 2iso | Petrus, Enric | ADF; 2016 | Geometry optimization TS | DFT | TZP | - | |||
| 30-Apr-2019 | /OO_O/4_oxyls 4_oxyls | Petrus, Enric | ADF; 2016 | Single point TS | DFT | TZP | - |
Results 13061-13070 of 104079 (Search time: 0.009 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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