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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Sep-2018 | /2_electrons/Heyrovsky_best_candidate Reactant | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZP | -3.95520613; Eh | |||
 | 2-May-2019 | INT2noa_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -2756.0432177; Eh | |||
 | 2-May-2019 | INT2noa | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -2756.83655114; Eh | |||
 | 2-May-2019 | INT1noa_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | - | - | - | |||
 | 28-May-2019 | /M4O14_2H_6iso M4O14_2H_6iso | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - | |||
| 28-May-2019 | /M4O14_2H_5iso M4O14_2H_5iso | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - | |||
| 28-May-2019 | /M4O14_2H_4iso M4O14_2H_4iso | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - | |||
 | 28-Nov-2017 | ss-PtPd-2215 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -306.10881416; eV | |||
 | 28-Nov-2017 | ss-CuPt-2215 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -231.77967903; eV | |||
 | 28-Nov-2017 | ss-PtRe-2215 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -395.70207088; 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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