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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Apr-2021 | _Fe3_CO_TS4 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1994.53319469; eV | ||||
23-Feb-2021 | Fe3_s | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1920.52880898; eV | ||||
27-Sep-2022 | fe4co4 | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | GEN | -14883.8377281; Eh | ||||
27-Sep-2022 | fe4co4_2H2O | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RPBEPBE | GEN | -15036.4272869; Eh | ||||
30-Aug-2021 | fe4co4_2Li_H2O | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | GEN | -15043.9196929; Eh | ||||
30-Aug-2021 | fe4co4_2Na_H2O | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | GEN | -15284.3458776; Eh | ||||
27-Sep-2022 | fe4co4_3H2O | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RPBEPBE | GEN | -15112.6970582; Eh | ||||
27-Sep-2022 | fe4co4_Cs | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | GEN | -14903.7247164; Eh | ||||
27-Sep-2022 | fe4co4_H2O | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RPBEPBE | GEN | -14960.1547974; Eh | ||||
30-Aug-2021 | fe4co4_K | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | GEN | -15483.4770735; Eh | ||||
30-Aug-2021 | fe4co4_K_H2O | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RPBEPBE | GEN | -15559.4640586; Eh | ||||
30-Aug-2021 | fe4co4_Li | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | GEN | -14891.2897316; Eh | ||||
30-Aug-2021 | fe4co4_Li_2H2O | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | GEN | -15043.9196929; Eh | ||||
30-Aug-2021 | fe4co4_Li_H2O | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | GEN | -14967.6333872; Eh | ||||
30-Aug-2021 | fe4co4_Na | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | GEN | -15045.9346420; Eh | ||||
30-Aug-2021 | fe4co4_Na_2H2O | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | GEN | -15198.5364199; Eh | ||||
30-Aug-2021 | fe4co4_Na_H2O | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | GEN | -15122.2591540; Eh | ||||
17-Jul-2019 | Fe_2NO | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -756.544312; eV | ||||
17-Jul-2019 | Fe_NNOO | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -756.253334; eV | ||||
17-Jul-2019 | Fe_NO | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -743.756508; eV |