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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Nov-2020 | /Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-C-OOH-t-freq | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex | Frequencies | DFT | - | -2384.92904101; eV | |||
 | 6-Nov-2020 | /Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-C-O-t-freq | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex | Frequencies | DFT | - | -2375.17231023; eV | |||
 | 6-Nov-2020 | /Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-C-O-t | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2375.17244503; eV | |||
 | 6-Nov-2020 | /Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-C-O-b-freq | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex | Frequencies | DFT | - | -2375.28689192; eV | |||
 | 6-Nov-2020 | /Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-C-O-b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2375.28696085; eV | |||
 | 19-Jan-2022 | /benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH-CHCH2CH3-U-5_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -281.74666143; eV | |||
 | 6-Jun-2021 | /surfaces Pd(111)-In-Pd-In | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -315.03664562; eV | |||
 | 29-Jul-2021 | i212101+i111101-i323102+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -178.32237979; eV | |||
 | 29-Jul-2021 | i212101+i110101-i322103+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -170.83082367; eV | |||
 | 29-Jul-2021 | i212101+i101101-i313104+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -175.08201941; eV |
Results 27101-27110 of 103529 (Search time: 0.015 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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