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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Jan-2024 | cu3-morph-pich | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ GENECP | -3269.9064122; Eh | |||
 | 8-Jan-2024 | MECP-triplet | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ GEN | -3269.4477506; Eh | |||
 | 8-Jan-2024 | MECP-singlet | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GEN | -3269.4516331; Eh | |||
 | 8-Jan-2024 | TS3-4-t | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ GEN | -3269.4293568; Eh | |||
 | 8-Jan-2024 | int3-s | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GEN | -3269.4557235; Eh | |||
 | 13-May-2024 | /Phosphomolybdates P01Mo12O40-2H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -16.21922240; Eh | |||
 | 13-May-2024 | /Phosphomolybdates P01Mo05O19-2H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -7.75095078; Eh | |||
 | 26-Aug-2024 | geom151_nox2_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1182.0207041; Eh | |||
| 26-Aug-2024 | geom24_w11_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -840.7881992; Eh | |||
 | 6-Sep-2024 | /PBE/Mo Mo03O14-6H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | - |
Results 72201-72210 of 104297 (Search time: 0.048 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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