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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Jun-2020 | /Methylations MeTDA2_ads | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1336.71142080; eV | |||
 | 18-Oct-2017 | /Radical/Rad2/SP SP | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /Radical/Rad2/Closed_Shell Closed_Shell | González Fabra, Joan | ADF; 2016 | Geometry optimization | DFT | TZ2P | - | |||
 | 28-Nov-2017 | ss-IrPd-0111 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -371.13043674; eV | |||
 | 18-Oct-2017 | /Radical/Rad2/Closed_Shell/Freq Freq | González Fabra, Joan | ADF; 2016 | Single point Minimum | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /Radical/Rad2/Tertiary Tertiary | González Fabra, Joan | ADF; 2016 | Geometry optimization Minimum | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /Radical/Rad2 Rad2 | González Fabra, Joan | ADF; 2016 | Geometry optimization TS | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /Reactants/V_BP V_BP | González Fabra, Joan | ADF; 2016 | Geometry optimization Minimum | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /Reactants/V_Oh V_Oh | González Fabra, Joan | ADF; 2016 | Geometry optimization TS | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /Reactants/O2 O2 | González Fabra, Joan | ADF; 2016 | Geometry optimization Minimum | 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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