Browsing by Author Bruix, Albert
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
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24-Oct-2023 | 1oxy,_dir_Ag20_GCN_2_05 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -47.44927904; eV | ||||
24-Oct-2023 | 1oxy,_dir_Ag20_GCN_2_67 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -47.67639562; eV | ||||
24-Oct-2023 | 1oxy,_dir_Ag20_GCN_2_73 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -46.60177120; eV | ||||
24-Oct-2023 | 1oxy,_dir_Ag20_GCN_3_14 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -47.83606396; eV | ||||
24-Oct-2023 | 1oxy,_dir_Ag20_GCN_3_67 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -47.83518509; eV | ||||
24-Oct-2023 | 1oxy,_dir_Ag20_GCN_5_25 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -47.83651983; eV | ||||
24-Oct-2023 | 2oxy,_dir_Ag140_2oxy_4fold_comb2 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -357.57381740; eV | ||||
24-Oct-2023 | 2oxy,_dir_Ag140_2oxy_fold | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -357.50350206; eV | ||||
24-Oct-2023 | 3oxy,_dir_Ag140_3oxy_4fold_close | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -363.52908468; eV | ||||
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 | ||||
23-Oct-2023 | 4f_core,_1_te,_label_1 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -700.45967904; eV | ||||
23-Oct-2023 | 4f_core,_1_te,_label_2 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -700.41210724; eV | ||||
23-Oct-2023 | 4f_core,_1_te,_label_3 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -700.39770856; eV | ||||
23-Oct-2023 | 4f_core,_1_te,_label_4 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -700.42832396; eV | ||||
23-Oct-2023 | 4f_core,_1_te,_label_5 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -700.56915252; eV | ||||
23-Oct-2023 | 4f_core,_1_te,_label_6 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -700.45298642; eV | ||||
23-Oct-2023 | 4f_core,_1_te,_label_7 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -700.17482111; eV | ||||
23-Oct-2023 | 4f_core,_2_te,_label_12 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -699.89086244; eV | ||||
23-Oct-2023 | 4f_core,_2_te,_label_13 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -699.86004395; eV | ||||
23-Oct-2023 | 4f_core,_2_te,_label_14 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only | Geometry optimization | DFT | - | -699.86572130; eV |