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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2024 | geom96_w10_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -764.3452276; Eh | |||
 | 1-May-2023 | /Adsorptions/a-TiO₂-1vac a-TiO₂-1vac-HMMF | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1252.31859496; eV | |||
 | 1-May-2023 | /Adsorptions/a-TiO₂-1vac a-TiO₂-1vac-DFF | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1243.29435803; eV | |||
 | 1-May-2023 | /Energy-profiles/a-TiO₂-prist a-HMF_2OH | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1267.16490108; eV | |||
 | 2-May-2023 | /Bulks m-ZrO₂ | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -446.22482953; eV | |||
 | 2-May-2023 | /Adsorptions/InPd₂/H₂-InPd₂-configurations H₂-InPd₂-conf7 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -449.08159106; eV | |||
 | 2-May-2023 | /Adsorptions/InPd₂/H₂-InPd₂-configurations H₂-InPd₂-conf10 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -449.53778576; eV | |||
 | 2-May-2023 | /Adsorptions/InPd₂/H₂-InPd₂-configurations H₂-InPd₂-conf6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -449.49931313; eV | |||
 | 2-May-2023 | /Adsorptions/InPd₂/H₂-InPd₂-configurations H₂-InPd₂-conf9 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -449.49514513; eV | |||
 | 2-May-2023 | /Adsorptions/InPd₂/H₂-InPd₂-configurations H₂-InPd₂-conf8 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -449.14564845; eV |
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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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