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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Jun-2024 | /Intermediates/Cu/100 C4H10O_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -248.74053630; eV | |||
 | 25-Jun-2024 | /Intermediates/Ir/100 C2H6S | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -442.07926136; eV | |||
 | 25-Jun-2024 | /Intermediates/Ir/100 C3H8S | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -458.75745715; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx-b/CO₂-Cu₂-Zn₅ZrOx-b-configurations CO₂-Cu₂-Zn₅ZrOx-b-conf6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1743.39044429; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx-b/H₂-Cu₂-Zn₅ZrOx-b-configurations H₂-Cu₂-Zn₅ZrOx-b-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1727.81415569; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx-b/H₂-Cu₂-Zn₅ZrOx-b-configurations H₂-Cu₂-Zn₅ZrOx-b-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1727.38563791; eV | |||
 | 18-Jun-2024 | /Transition_states/Co/0001 1411-1311 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | - | |||
 | 25-Jun-2024 | /Intermediates/Co/0001 CO | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 26-Aug-2024 | geom33_nox_w6_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -782.090867; Eh | |||
| 26-Aug-2024 | geom68_w6_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -458.5817628; Eh |
Results 55691-55700 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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