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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Hydroxyls/In(OH)3-m-ZrO2/low-coverage In(OH)₃-m-ZrO₂-i06a_1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1899.56385508; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Hydroxyls/In(OH)3-m-ZrO2/low-coverage In(OH)₃-m-ZrO₂-i06c_1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1899.12634381; eV | |||
 | 3-Jul-2025 | TS(I-II)-NHC-M06 | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | LANL2DZ 6-31G(D,P) GENECP | -2430.08011204; Eh | |||
| 3-Jul-2025 | S10-NHC-M06 | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | LANL2DZ 6-31G(D,P) GENECP | -2430.15372317; Eh | |||
| 3-Jul-2025 | S8-NHC-M06 | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | LANL2DZ 6-31G(D,P) GENECP | -2430.16256181; Eh | |||
| 3-Jul-2025 | S9-NHC-M06 | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | LANL2DZ 6-31G(D,P) GENECP | -2430.16540025; Eh | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Hydroxyls/In(OH)3-m-ZrO2/low-coverage In(OH)₃-m-ZrO₂-r04c05_1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1897.85377542; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Hydroxyls/In(OH)3-m-ZrO2/low-coverage In(OH)₃-m-ZrO₂-r04a04c | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1898.69335939; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Hydroxyls/In(OH)3-m-ZrO2/low-coverage In(OH)₃-m-ZrO₂-r0304b | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1890.02770395; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Hydroxyls/In(OH)3-m-ZrO2/high-coverage In(OH)₃-m-ZrO₂-i04c | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -2003.55415627; 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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