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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jul-2021 | i220101+i121102-i34110e+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -171.47844886; eV | |||
 | 29-Jul-2021 | i221101+i130101-i351202+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -175.61569840; eV | |||
 | 29-Jul-2021 | i220102+i111101-i331105+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -168.54067193; eV | |||
 | 27-Jul-2021 | V03O10_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.52620409; Eh | |||
| 27-Jul-2021 | V04O12_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -5.32789309; Eh | |||
| 27-Jul-2021 | V04O12_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -5.33475892; Eh | |||
| 27-Jul-2021 | V03O10_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.50032053; Eh | |||
| 27-Jul-2021 | V04O12_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -5.33549087; Eh | |||
| 27-Jul-2021 | V05O14_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.10054227; Eh | |||
 | 29-Jul-2021 | i221101+i111102-i33210c+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -174.43997527; eV |
Results 57681-57690 of 104126 (Search time: 0.035 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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