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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 23-Oct-2023 | 4f_valence,_3_te,_label_166 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -701.30549973; eV | |||
![]() | 23-Oct-2023 | 4f_valence,_3_te,_label_156 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -701.46505662; eV | |||
![]() | 23-Oct-2023 | 4f_valence,_3_te,_label_146 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -701.24715736; eV | |||
![]() | 23-Oct-2023 | 4f_valence,_3_te,_label_145 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -701.45796249; eV | |||
![]() | 23-Oct-2023 | 4f_valence,_3_te,_label_136 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -701.33288857; eV | |||
![]() | 23-Oct-2023 | 4f_valence,_3_te,_label_135 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -701.44477388; eV | |||
![]() | 23-Oct-2023 | 4f_valence,_3_te,_label_134 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -701.24767030; eV | |||
![]() | 23-Oct-2023 | 4f_valence,_3_te,_label_133 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -701.31606258; eV | |||
![]() | 23-Oct-2023 | 4f_valence,_3_te,_label_126 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -701.37269777; eV | |||
![]() | 23-Oct-2023 | 4f_valence,_3_te,_label_125 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -701.47259087; eV |
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- 110 electron transfer
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- 110 vasp