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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-OH-b-freq | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex | Frequencies | DFT | - | -2381.27780254; eV | |||
 | 6-Nov-2020 | /Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-C-OH-t-freq | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex | Frequencies | DFT | - | -2381.27780289; eV | |||
 | 6-Nov-2020 | /Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-D-OH-b-freq | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -2381.24667919; eV | |||
 | 6-Nov-2020 | /Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-A-OH | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2381.48725062; eV | |||
 | 6-Nov-2020 | /Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-C-OH | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2381.27789501; eV | |||
 | 19-Aug-2021 | SA_DOS-epo2-Pd | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2017.99658045; eV | |||
 | 4-Sep-2023 | TSN1-4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -1061.33208189; Eh | |||
 | 6-Nov-2020 | /Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-C-OOH-b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex | Geometry optimization | DFT | - | -2385.26110110; eV | |||
 | 6-Nov-2020 | /Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-C-OOH-t | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex | Geometry optimization | DFT | - | -2385.41818694; eV | |||
 | 6-Nov-2020 | /Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-C-OOH-b-freq | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex | Frequencies | DFT | - | -2385.26100085; eV |
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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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