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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Jun-2023 | SP_A4-Z | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1671.2399893; Eh | |||
 | 3-May-2020 | Py | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 30-Sep-2021 | /Water/TS_water ch3och3-oh-ts_6311+Gd180-1 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -230.991784283; Eh | |||
 | 30-Sep-2021 | /Water/TS_water ch3br-cl-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -513.482788397; Eh | |||
 | 3-May-2020 | uo2_2no3_h2o_oh_monodentate | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 3-May-2020 | 3_u2o4_2py | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 3-May-2020 | 1_u2o4_o2 | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 3-May-2020 | CP_H2_S | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 3-May-2020 | CP_H2_T | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 25-Jun-2024 | /Intermediates/Ni/110 H_4 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - |
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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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