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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2024 | geom27_ee_HLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | CC-PVTZ | -6618.4691355; Eh | |||
 | 6-Sep-2024 | /M06L/Ta Ta09O27-1H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
| 26-Aug-2024 | geom27_ae_A | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-31G | -6741.4152428; Eh | |||
 | 6-Sep-2024 | /M06L/Ta Ta09O27-0H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
| 26-Aug-2024 | geom15_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -535.0300082; Eh | |||
| 26-Aug-2024 | geom54_w9_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -687.9082666; Eh | |||
| 26-Aug-2024 | geom54_nox_w7_HLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -858.8836697; Eh | |||
 | 6-Sep-2024 | /M06L/Ta Ta09O27-2H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
| 26-Aug-2024 | geom100_ae_A | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-31G | -6741.4192291; Eh | |||
 | 6-Sep-2024 | /PBE/W W05O17-1H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -7.44400900; Eh |
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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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