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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Jul-2021 | Ta8O25_5H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -11.95701536; Eh | |||
| 27-Jul-2021 | Ta8O25_4H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -11.95911228; Eh | |||
| 27-Jul-2021 | Ta6O19_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -9.10238155; Eh | |||
| 27-Jul-2021 | Ta8O25_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -11.92379385; Eh | |||
| 27-Jul-2021 | Ta10O28_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -13.27735671; Eh | |||
| 27-Jul-2021 | Ta9O27_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -12.90375977; Eh | |||
| 27-Jul-2021 | H5O2 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.02823881; Eh | |||
 | 29-Jul-2021 | i212102+i130101-i34210c+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -177.30733686; eV | |||
 | 29-Jul-2021 | i221101+i120101-i341204+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -172.32541082; eV | |||
 | 29-Jul-2021 | i220101+i130101-i350104+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -168.16085468; eV |
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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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