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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Oct-2017 | /2V/TS_CC_V2 TS_CC_V2 | González Fabra, Joan | ADF; 2016 | Geometry optimization | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /No_Solvent/Chelate_Diol Chelate_Diol | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 12-Feb-2019 | ol-RuAu-1201 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -370.95760510; eV | |||
 | 18-Oct-2017 | /No_Solvent/TS_CC TS_CC | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /No_Solvent/Product Product | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 8-May-2017 | Ru-4-52 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -346.73718334; eV | |||
 | 18-Oct-2017 | /No_Solvent/IC_HOax IC_HOax | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /No_Solvent/Reactants/Diol Diol | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 28-Nov-2017 | ss-IrFe-2215 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -436.39277999; eV | |||
 | 18-Oct-2017 | /No_Solvent/Reactants/V_BP V_BP | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - |
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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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