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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-May-2019 | /M4O14_2H_1iso M4O14_2H_1iso | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - | |||
| 28-May-2019 | /M4O14_2H_2iso M4O14_2H_2iso | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - | |||
| 28-May-2019 | /M4O14_1H_7iso M4O14_1H_7iso | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - | |||
| 28-May-2019 | /M4O14_1H_6iso M4O14_1H_6iso | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - | |||
| 28-May-2019 | /M4O14_1H_5iso M4O14_1H_5iso | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - | |||
 | 19-Sep-2018 | /2_electrons/Heyrovsky_best_candidate H2_released | Bandeira, Nuno | ADF; 2017 | Geometry optimization | DFT | TZP | -3.92616367; Eh | |||
 | 19-Sep-2018 | /2_electrons/Heyrovsky_best_candidate TS | Bandeira, Nuno | ADF; 2017 | TS | DFT | TZP | -3.89941155; Eh | |||
 | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET/VII VII | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -1727.296224; Eh | |||
 | 6-Aug-2020 | /freq/intermediates/Cu/Cl hcp | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -137.99548367; eV | |||
 | 6-Aug-2020 | /freq/intermediates/Cu/Cl fcc | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -138.03701902; eV |
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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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