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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Jun-2017 | Ru-2225 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -462.63211205; eV | ||||
21-Jun-2017 | Ru-2222 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -462.59261048; eV | ||||
21-Jun-2017 | Ru-2224 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -462.71695879; eV | ||||
21-Jun-2017 | Ru-2223 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -462.61327333; eV | ||||
13-Jul-2018 | TS10t-11t-C2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -3434.52071700; Eh | ||||
13-Jul-2018 | C6H6RuCl2_dimer | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311++G** | -2493.62212413; Eh | ||||
13-Jul-2018 | TS2t-3t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -1824.36177801; Eh | ||||
13-Jul-2018 | 14t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -1383.53695788; Eh | ||||
13-Jul-2018 | TS19t-20tOAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -1607.95906336; Eh | ||||
13-Jul-2018 | TS19t-20tOH | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -1607.94480591; Eh |
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- 1914 Heterogeneous catalysis
- 1745 Electrochemical CO₂ reduction
- 1062 Electrochemistry
- 989 Nickel
- 964 Ruthenium
- 952 C-C coupling
- 949 Electric field
- 924 Adsorption
- 924 Biomass
- 924 Cadmium
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