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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2024 | geom18_nox2_w6_HLT_B3LYP_6311Gdp | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -1105.9846881; Eh | |||
 | 25-Jun-2024 | /Intermediates/Ag/100 C4H9N_6 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -200.45070910; eV | |||
 | 25-Jun-2024 | /Intermediates/Ni/100 HO | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 19-Apr-2024 | /Adsorptions/Expanded-models CO-Ni-CoNi(001)-expanded | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -209.73141038; eV | |||
 | 19-Apr-2024 | /Adsorptions/Expanded-models CO-Co-CoNi(001)-expanded | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -209.47558741; eV | |||
 | 19-Apr-2024 | /Adsorptions/Expanded-models CO₂-CoNi(111)-expanded | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -417.39588746; eV | |||
 | 19-Apr-2024 | /Adsorptions/Expanded-models CO-CoNi(001)-expanded | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -209.54910790; eV | |||
 | 19-Apr-2024 | /Adsorptions/Expanded-models CO₂-Ni(001)-expanded | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -192.93962892; eV | |||
 | 19-Apr-2024 | /Adsorptions/Expanded-models CO-Ni(001)-expanded | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -186.40083967; eV | |||
 | 25-Jun-2024 | /Intermediates/Ir/100 C4H5N_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -461.12763461; eV |
Results 56571-56580 of 104126 (Search time: 0.032 seconds).
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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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