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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2024 | geom155_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -535.0218029; Eh | |||
 | 6-Sep-2024 | /PBE/Mo Mo06O27-11H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 6-Sep-2024 | /PBE/Mo Mo07O23-0H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 18-Jun-2024 | /Transition_states/Cd/0001 2513-2402+0111 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | - | |||
 | 26-Jul-2024 | /Ni_111_adat CH2OH+H_1 | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -966.50888031; eV | |||
 | 26-Jul-2024 | /Ni_111_adat CH2OH+H | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -959.17819265; eV | |||
 | 26-Jul-2024 | /Ni_111_adat CH3+H | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -960.17804861; eV | |||
| 26-Aug-2024 | geom25_ee_LLT_631Gd | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-31G(D) | -6616.2350709; Eh | |||
 | 9-May-2024 | /Pd/BS2/PCF3_3 RETS | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GEN | -1946.1864842; Eh | |||
 | 6-Sep-2024 | /PBE/Mo Mo05O22-8H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | - |
Results 71601-71610 of 104445 (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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