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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2024 | /M06L/Nb Nb04O13-0H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 18-Jun-2024 | /Transition_states/Co/0001 2512-1212+1301 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | - | |||
 | 6-Sep-2024 | /PBE/Mo Mo36O128-32H | Buils, Jordi | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 6-Sep-2024 | /PBE/W H3O | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 23-Jul-2024 | /Ni_211 Ni-CH4 | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -657.22688433; eV | |||
 | 23-Jul-2024 | /Ni_211 Ni-CHO | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -653.00859546; eV | |||
 | 23-Jul-2025 | /TiO2(110)/CxHyS/Ethanethial/hollow_M5c-Obr config_2 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1118.55973188; eV | |||
 | 26-Aug-2024 | geom159_w11_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -840.7811263; Eh | |||
| 26-Aug-2024 | geom52_w6_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -458.5819727; Eh | |||
 | 6-Sep-2024 | /PBE/Mo Mo09O38-15H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | - |
Results 73271-73280 of 104128 (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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