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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Nov-2022 | CuCl2-OH-edge | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -4724.32500354; eV | |||
 | 21-Nov-2022 | CuCl2-OH-epo | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2028.59724055; eV | |||
 | 21-Nov-2022 | CuCl2-OH-epo2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2032.63162091; eV | |||
 | 21-Nov-2022 | CuCl2-OH-keto2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1991.60054165; eV | |||
 | 21-Nov-2022 | CuCl2-OH-keto4 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1966.23355741; eV | |||
 | 31-Jan-2020 | CuCu-iu | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1905.57435942; eV | |||
 | 31-Jan-2020 | CuCu-si | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1905.46172249; eV | |||
 | 31-Jan-2020 | CuCu-st | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1903.91917505; eV | |||
 | 31-Jan-2020 | CuCuCu-siu | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1907.92296895; eV | |||
 | 31-Jan-2020 | CuCuFe-siu | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1911.89235659; eV | |||
 | 31-Jan-2020 | CuCuI-pyr | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1960.53986067; eV | |||
 | 30-Aug-2019 | CuFBP_ | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -1031.28438940; Eh | |||
 | 31-Jan-2020 | CuFe-is | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1909.45062201; eV | |||
 | 31-Jan-2020 | CuFe-iu | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1909.54413747; eV | |||
 | 31-Jan-2020 | CuFe-si | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1910.16460329; eV | |||
 | 31-Jan-2020 | CuFe-ss | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1909.05895195; eV | |||
 | 31-Jan-2020 | CuFe-st | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1907.89003049; eV | |||
 | 31-Jan-2020 | CuFe-ts | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1908.53963526; eV | |||
 | 31-Jan-2020 | CuFe-ui | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1910.19379261; eV | |||
 | 31-Jan-2020 | CuFeCu-siu | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1912.82502252; eV |