Browsing by Subject silver
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Oct-2023 | 3oxy,_dir_Ag140_3oxy_4fold_inline | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -363.41503212; eV | ||||
24-Oct-2023 | 4oxy,_dir_Ag140_4oxy_4fold | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -369.27127944; eV | ||||
24-Oct-2023 | 4oxy,_dir_Ag140_4oxy_4fold_comb2 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -369.09272094; eV | ||||
24-Oct-2023 | 5oxy,_dir_Ag140_5fold | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -374.76104082; eV | ||||
24-Oct-2023 | 6oxy,_dir_Ag140_3fold_central_edges | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -379.00532604; eV | ||||
24-Oct-2023 | 6oxy,_dir_Ag140_6oxy_3fold_edges | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -379.01602115; eV | ||||
24-Oct-2023 | 6oxy,_dir_Ag140_6oxy_4fold | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -380.12314115; eV | ||||
24-Oct-2023 | 7oxy,_dir_Ag140_70xy_edge | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -385.68228784; eV | ||||
24-Oct-2023 | 7oxy,_dir_Ag140_70xy_facet_centered | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -385.41119182; eV | ||||
24-Oct-2023 | 7oxy,_dir_Ag140_70xy_most_stable | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -385.82544013; eV | ||||
15-Mar-2023 | Ag_CCSDT | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -145.88328805; Eh | ||||
15-Mar-2023 | Ag_Freq | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point Minimum | - | def2-TZVPP | -146.73022788; Eh | ||||
15-Mar-2023 | CBC_1 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -968.82659653; Eh | ||||
15-Mar-2023 | CBC_1 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -962.75744375; Eh | ||||
15-Mar-2023 | CBC_10 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -962.75990847; Eh | ||||
15-Mar-2023 | CBC_10 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -968.82741472; Eh | ||||
15-Mar-2023 | CBC_15 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -968.82472343; Eh | ||||
15-Mar-2023 | CBC_15 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -962.75918771; Eh | ||||
15-Mar-2023 | CBC_158 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -968.82111196; Eh | ||||
15-Mar-2023 | CBC_158 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -962.75145428; Eh |