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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx/H₂-Cu₂-Zn₅ZrOx-configurations H₂-Cu₂-Zn₅ZrOx-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1727.91393802; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx/H₂-Cu₂-Zn₅ZrOx-configurations H₂-Cu₂-Zn₅ZrOx-conf6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1727.81308713; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx/H₂-Cu₂-Zn₅ZrOx-configurations H₂-Cu₂-Zn₅ZrOx-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1728.55410920; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx/H₂-Cu₂-Zn₅ZrOx-configurations H₂-Cu₂-Zn₅ZrOx-conf5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1728.55422444; eV | |||
 | 25-Jun-2024 | /Intermediates/Co/0001 CH2_3 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 18-Jun-2024 | /Transition_states/Cu/111 1011-1001+0011 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | DFT | - | - | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s_c3_012/Ru_Fe_N_din6_s_c3_012 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -616.20114920; eV | |||
| 26-Aug-2024 | geom198_nox_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -858.524775; Eh | |||
| 26-Aug-2024 | geom198_nox_w8_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -934.9641435; Eh | |||
| 26-Aug-2024 | geom69_nox_w10_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1087.843822; Eh |
Results 54871-54880 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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