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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 2-Jun-2022 | Au31_CeOx_state2a | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -1252.36583549; eV | |||
![]() | 2-Jun-2022 | Au31_CeOx_state1a | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -1254.47770245; eV | |||
![]() | 23-Oct-2023 | 4f_valence,_2_te,_label_16 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -701.35920107; eV | |||
![]() | 23-Oct-2023 | 4f_valence,_2_te,_label_15 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -701.43638573; eV | |||
![]() | 23-Oct-2023 | 4f_valence,_2_te,_label_14 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -701.30973504; eV | |||
![]() | 23-Oct-2023 | 4f_valence,_2_te,_label_13 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -701.34575120; eV | |||
![]() | 23-Oct-2023 | 4f_valence,_2_te,_label_12 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -701.29037900; eV | |||
![]() | 23-Oct-2023 | 4f_valence,_1_te,_label_6 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -701.15963474; eV | |||
![]() | 23-Oct-2023 | 4f_valence,_1_te,_label_5 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -701.24502744; eV | |||
![]() | 23-Oct-2023 | 4f_valence,_1_te,_label_4 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -701.14461262; eV |
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- 170 ceria
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