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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 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 | |||
 | 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 | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/bp86 TS2W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RBP86 | 6-31+G(D,P) | -635.881560308; Eh | |||
 | 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_1_1 V_O2_H2O_1_1 | 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 | - | |||
 | 18-Oct-2017 | /Reactants/H3O H3O | González Fabra, Joan | ADF; 2016 | Geometry optimization Minimum | DFT | TZ2P | - | |||
 | 29-Feb-2016 | TS3a-cis | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -3793.32571638; Eh |
Results 2971-2980 of 103185 (Search time: 0.005 seconds).
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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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