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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Jun-2019 | /OO_O/isodesmic_pair/nbo2 nbo2 | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 21-Jun-2019 | /OO_O/isodesmic_pair/nbo nbo | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 21-Jun-2019 | /OO_O/2_oxyls/1iso 1iso | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 21-Jun-2019 | /U_Nb/0_U 0_U | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 21-Jun-2019 | /OO_O/3_oxyls/1iso 1iso | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 21-Jun-2019 | /OO_O/0_oxyls 0_oxyls | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 21-Jun-2019 | /OO_O/4_oxyls 4_oxyls | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 9-Jul-2019 | /EZ_substrate TS2t-3t_EZ | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311++G** GENECP | -720.1067848; Eh | |||
 | 9-Jul-2019 | PhIO_trimer_H2O | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311++G** GENECP | -1030.7047479; Eh | |||
 | 9-Jul-2019 | /EZ_substrate 4t_prod_EZ | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311++G** GEN | -477.2692649; Eh |
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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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