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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jul-2021 | i231105+i121101-i352207+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -182.51190937; eV | |||
 | 2-Apr-2020 | B-3_doublet_(Cu-NO) | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | SDD 6-31G** 6-31+G* GEN | -2269.07434112; Eh | |||
 | 17-Dec-2019 | 3ts_u2o4_4py_wa | Petrus, Enric | ADF; 2016 | Transition state | PBE | TZP | - | |||
| 17-Dec-2019 | 3ts_u2o4_4py | Petrus, Enric | ADF; 2016 | Transition state | PBE | TZP | - | |||
| 17-Dec-2019 | 1_u2o4_2py | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
| 17-Dec-2019 | 1ts_h2 | Petrus, Enric | ADF; 2016 | Transition state | PBE | TZP | - | |||
 | 21-Apr-2021 | _Fe1_CO_TSH | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1961.76191040; eV | |||
 | 29-Jul-2021 | i231105+i121101-i352108+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -182.65449313; eV | |||
 | 29-Jul-2021 | i231105+i101101-i332206+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -175.20089473; eV | |||
 | 29-Jul-2021 | i231105+i120101-i351206+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -174.75459686; eV |
Results 35081-35090 of 103542 (Search time: 0.024 seconds).
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- 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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