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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 2402-2302 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | - | |||
 | 27-Jul-2024 | /Ni_211/TS TS_CHOH+H__CH2OH | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -659.92438836; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s_c3_024/Au_Fe_N_din6_s_c3_024 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -611.16957245; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c3_024/Au_Fe_N_din6_s_c3_024 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -611.15047251; eV | |||
 | 13-May-2024 | /Phosphomolybdates P01Mo09O31-0H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -12.63768619; Eh | |||
 | 13-May-2024 | /Phosphomolybdates P01Mo03O13-0H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -5.32511497; Eh | |||
 | 13-May-2024 | /Phosphomolybdates P01Mo00O04-2H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -1.72047501; Eh | |||
 | 6-Sep-2024 | /PBE/Mo Mo01O06-6H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -2.79234048; Eh | |||
| 26-Aug-2024 | geom14_w10_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -764.348226; Eh | |||
 | 6-Sep-2024 | /PBE/Mo H4O2 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | - |
Results 76251-76260 of 104126 (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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