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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-t-freq | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex | Frequencies | DFT | - | -2375.35989852; eV | |||
 | 6-Nov-2020 | /Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-D-O-t-freq | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -2375.10548674; eV | |||
 | 6-Nov-2020 | /Pristine-Fe-MOF-74 B-O-H₂O-AFM | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1229.33213534; eV | |||
 | 6-Nov-2020 | /Pristine-Fe-MOF-74 B-OOH-FM-freq | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex | Frequencies | DFT | - | -1224.69265907; eV | |||
 | 6-Nov-2020 | /Defective-Fe-MOF-74 C-B-OH-t-freq | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -2381.44606817; eV | |||
 | 6-Nov-2020 | /Pristine-Fe-MOF-74 B-O-AFM-freq | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -1214.45914966; eV | |||
 | 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 | /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 | /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 |
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