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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2024 | /PBE/Nb Nb04O13-1H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -6.12561009; Eh | |||
 | 6-Sep-2024 | /PBE/Nb Nb04O13-0H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -6.07776807; Eh | |||
 | 26-Aug-2024 | geom59_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -535.0288251; Eh | |||
| 26-Aug-2024 | geom59_w6_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -458.5833518; Eh | |||
 | 18-Jun-2024 | /Transition_states/Rh/111 2522-2423 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | - | |||
| 26-Aug-2024 | geom29_nox2_w11_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1487.7778306; Eh | |||
| 26-Aug-2024 | geom107_nox_w9_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1011.4006882; Eh | |||
| 26-Aug-2024 | geom16_nox_w7_HLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -858.8841624; Eh | |||
| 26-Aug-2024 | geom59_nox_w5_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -705.6384464; Eh | |||
| 26-Aug-2024 | geom59_nox_w6_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -782.08871; Eh |
Results 71951-71960 of 104408 (Search time: 0.043 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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