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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jul-2021 | Ta24O72_9H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -34.38147836; Eh | |||
 | 29-Jul-2021 | Ta6O19_3H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -9.12272397; Eh | |||
 | 29-Jul-2021 | Ta8O25_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -11.92379385; Eh | |||
 | 29-Jul-2021 | Ta9O27_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -12.79179678; Eh | |||
 | 29-Jul-2021 | TaO5_3H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -2.45405641; Eh | |||
 | 29-Jul-2021 | TaO4_3H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.92701329; Eh | |||
 | 1-Jun-2022 | Ru_2xN5+2xN6 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1297.23403634; eV | |||
 | 29-Jul-2021 | i212102+i120101-i332107+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -174.80920888; eV | |||
 | 2-Mar-2021 | /Molybdenum/Mo6O27_13H Mo6O27_13H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 2-Mar-2021 | /Molybdenum/Mo3O10_8H Mo3O10_8H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - |
Results 58981-58990 of 104126 (Search time: 0.037 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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