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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Nov-2020 | /Pristine-Co-MOF-74 A-OH-AFM | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1192.66458220; eV | ||||
6-Nov-2020 | /Pristine-Fe-MOF-74 B-AFM-freq | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -1210.43162897; eV | ||||
28-Sep-2022 | /FG_dataset/aromatics/os/0001 os-45N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -582.51068593; eV | ||||
28-Sep-2022 | /FG_dataset/aromatics/os/0001 os-55N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -592.02399860; eV | ||||
28-Sep-2022 | /FG_dataset/aromatics/os/0001 os-66S1-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -601.07217243; eV | ||||
6-Nov-2020 | /Pristine-Fe-MOF-74 B-O-H₂O-AFM-freq | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -1229.33208315; eV | ||||
9-Feb-2021 | TSIII-IVA | Martín Torres, Inmaculada | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
9-Feb-2021 | TSI-IIB | Martín Torres, Inmaculada | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
9-Feb-2021 | TSI-IIA | Martín Torres, Inmaculada | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
9-Feb-2021 | III-A | Martín Torres, Inmaculada | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - |
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