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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-A-O-b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2375.75723065; eV | |||
 | 6-Nov-2020 | /Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-D-O-b-freq | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -2375.26663295; eV | |||
 | 6-Nov-2020 | /Pristine-Fe-MOF-74 B-OH-FM-freq | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 14 2019 09:46:23) complex | Frequencies | DFT | - | -1220.51550789; eV | |||
 | 6-Nov-2020 | /Defective-Fe-MOF-74 D-OH-freq-b’ | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex | Frequencies | DFT | - | -2381.07263274; eV | |||
 | 6-Nov-2020 | /Defective-Fe-MOF-74 C-B-O-b-freq | Morales-Vidal, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Frequencies | DFT | - | -2375.69793475; eV | |||
 | 6-Nov-2020 | /Pristine-Fe-MOF-74 B-FM | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | Geometry optimization | DFT | - | -1210.44135991; eV | |||
 | 6-Nov-2020 | /Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-C-t-freq | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex | Frequencies | DFT | - | -2371.11164422; eV | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 HSE03-O | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UOHSE2PBE | SDD 6-31G** 6-31+G* GEN | -3082.98950747; Eh | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 PBE0-MOF-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UPBE1PBE | SDD 6-31G** 6-31+G* GEN | -3002.87192750; Eh | |||
 | 6-Nov-2020 | /Defective-Fe-MOF-74 C | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 14 2019 09:58:27) gamma-only | Geometry optimization | DFT | - | -2371.11172320; 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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