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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jan-2022 | /Cluster_(O) HS_Co-OOH_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3727.56492682; Eh | |||
 | 29-Jul-2021 | i212102+i111102-i323107+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -178.31217099; eV | |||
 | 29-Jul-2021 | i212102+i111101-i323106+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -176.75846507; eV | |||
 | 28-Jul-2021 | Nb16O49_7H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -23.15558296; Eh | |||
| 28-Jul-2021 | Nb16O49_8H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -23.17226446; Eh | |||
| 28-Jul-2021 | Nb4O13_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.07776807; Eh | |||
| 28-Jul-2021 | Nb6O19_3H | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | |||
 | 23-Feb-2021 | Fe2-3CO | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1962.98599382; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-surf-m-ZnZrOx-1vac m3-m-ZnZrOx-vac-s-15 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -433.64323806; eV | |||
| 28-Jul-2021 | V06O19_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -8.34866960; Eh |
Results 57781-57790 of 104126 (Search time: 0.034 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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