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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Oct-2021 | Cu_OCOtfmb | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -3445.63236856; Eh | |||
 | 1-Oct-2021 | Cu_hfib_m | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -3554.80322469; Eh | |||
 | 1-Oct-2021 | Cu_OCOCy | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -3225.22513042; Eh | |||
 | 29-Jul-2021 | Nb10O28_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -13.10047714; Eh | |||
 | 29-Jul-2021 | Nb16O49_7H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -23.15558296; Eh | |||
 | 29-Jul-2021 | Nb9O27_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -12.72478786; Eh | |||
 | 29-Jul-2021 | Nb5O16_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -7.52311255; Eh | |||
 | 29-Jul-2021 | Nb9O27_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -12.69144189; Eh | |||
 | 29-Jul-2021 | Nb6O19_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -8.95366299; Eh | |||
 | 1-Oct-2021 | TS_BH_m_pCF3styr | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -985.810185806; 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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