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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Nov-2017 | ss-IrRe-0011 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -463.74774012; eV | |||
 | 18-Oct-2017 | /Reactants/H2O H2O | González Fabra, Joan | ADF; 2016 | Geometry optimization Minimum | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /Reactants/H3O H3O | González Fabra, Joan | ADF; 2016 | Geometry optimization Minimum | DFT | TZ2P | - | |||
 | 12-Feb-2019 | ol-RuAu-2512 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -399.02342715; eV | |||
 | 28-Nov-2017 | ol-PtZn-0111 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -242.02355322; eV | |||
 | 18-Oct-2017 | /Reactants/Diol Diol | González Fabra, Joan | ADF; 2016 | Geometry optimization Minimum | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /2V/V_Oxidation/V_O2_H2O/V_O2_H2O_0_2 V_O2_H2O_0_2 | González Fabra, Joan | ADF; 2016 | Geometry optimization Minimum | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /2V/V_Oxidation/V_O2_H2O/V_O2_H2O_0_0 V_O2_H2O_0_0 | González Fabra, Joan | ADF; 2016 | Geometry optimization Minimum | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /Reactants/V_TP V_TP | González Fabra, Joan | ADF; 2016 | Geometry optimization TS | DFT | TZ2P | - | |||
 | 12-Feb-2019 | ol-RhZn-2121 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -303.20709964; 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
- 3932 Copper
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