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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Nov-2025 | III-1a-MeOAc | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | DEF2TZVP | -911.1177712; Eh | |||
 | 5-Nov-2025 | IV-1a-MeOAc | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | DEF2TZVP | -911.1896285; Eh | |||
 | 5-Nov-2025 | II-1a-MeOAc | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM062X | DEF2TZVP | -911.0127393; Eh | |||
 | 5-Nov-2025 | V-1a-MeOAc | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM062X | DEF2TZVP | -910.9855809; Eh | |||
 | 5-Nov-2025 | I-1a-MeOAc | Díaz-Ruiz, Marina | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RM062X | DEF2TZVP | -910.9192049; Eh | |||
 | 5-Nov-2025 | TS2-1f | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | DEF2TZVP | -914.2329718; Eh | |||
 | 5-Nov-2025 | TS1-1f | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM062X | DEF2TZVP | -914.1288595; Eh | |||
 | 5-Nov-2025 | substrate-1f | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | DEF2TZVP | -714.2152464; Eh | |||
 | 5-Nov-2025 | III-1f | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | DEF2TZVP | -914.2763047; Eh | |||
 | 25-Jun-2024 | /Intermediates/Pt/100 C4H9NO_3 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -362.57625806; eV |
Results 98411-98420 of 100136 (Search time: 0.057 seconds).
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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