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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Jan-2022 | /benchmark-CO-adsorption 2O-doped-Ni(100)-3x3-revPBE-CO-fcc | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -369.23616639; eV | |||
 | 19-Jan-2022 | /benchmark-CO-adsorption 2O-doped-Ni(100)-3x3-PBE-CO-bridge | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -396.62449059; eV | |||
 | 19-Jan-2022 | /benchmark-CO-adsorption 2O-doped-Ni(100)-3x3-PBE-CO-top | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -396.91823213; eV | |||
 | 19-Jan-2022 | /benchmark-CO-adsorption 2O-doped-Ni(100)-3x3-PBE-CO-fcc | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -397.98791845; eV | |||
 | 19-Jan-2022 | /benchmark-CO-adsorption 2O-doped-Ni(100)-3x3-BEEF-CO-bridge | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -314.52239398; eV | |||
 | 19-Jan-2022 | /benchmark-CO-adsorption 2O-doped-Ni(100)-3x3-BEEF-CO-fcc | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex | Geometry optimization | DFT | - | -314.96407837; eV | |||
 | 29-Jul-2021 | i221101+i130101-i351101+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -173.96791086; eV | |||
 | 25-Jun-2024 | /Intermediates/Au/100 C2H5NO_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -199.62996475; eV | |||
 | 27-Jun-2023 | SP_E-C1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1556.6728504; Eh | |||
 | 4-Sep-2023 | TSG1-4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -1100.65455778; 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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