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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Jun-2024 | /Transition_states/Cd/0001 2302-2201 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 26-Aug-2024 | geom14_partial_diimine_w4_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -2646.1781037; Eh | |||
 | 13-May-2024 | /Phosphomolybdates P00Mo01O04-2H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -1.72573354; Eh | |||
 | 13-May-2024 | /Phosphomolybdates P00Mo01O04-1H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -1.75055617; Eh | |||
 | 13-May-2024 | /Phosphomolybdates P00Mo02O07-0H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -2.98114577; Eh | |||
| 26-Aug-2024 | geom24_nox2_w8_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1258.460666; Eh | |||
 | 6-Sep-2024 | /PBE/Mo Mo01O04-0H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 18-Jun-2024 | /Transition_states/Cd/0001 2113-2011 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 18-Jun-2024 | /Transition_states/Cd/0001 2501-2402 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | - | |||
 | 27-Jul-2024 | /Ni_110/TS TS_CO+H__COH | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -455.03864094; eV |
Results 72801-72810 of 104128 (Search time: 0.044 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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