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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 18-Sep-2019 | ads_oh-PtCl-ac | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2047.28570834; eV | ||||
| 2-Aug-2018 | MDsnap_trimer1_2080 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2222.10876071; eV | ||||
| 2-Aug-2018 | MDsnap_trimer1_2160 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2222.16905468; eV | ||||
| 2-Aug-2018 | MDsnap_trimer1_2180 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2222.82881205; eV | ||||
| 2-Aug-2018 | MDsnap_trimer1_2120 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2221.53987866; eV | ||||
| 2-Aug-2018 | MDsnap_trimer1_2140 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2222.90339370; eV | ||||
| 2-Aug-2018 | MDsnap_trimer1_2100 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2221.87801215; eV | ||||
| 1-Dec-2017 | TS-C2H4-C2H5-on-Pd(111) | Shahrokhi, Masoud | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -178.72137999; eV | ||||
| 1-Dec-2017 | 2H-Pd(111) | Shahrokhi, Masoud | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -151.03168724; eV | ||||
| 18-Sep-2019 | ads_rol1_din2-PtCl-ac | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2021.36226983; 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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