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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_state5a | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -1252.86480690; eV | ||||
2-Jun-2022 | Au31_CeO2_state5 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -1262.07057885; eV | ||||
2-Jun-2022 | Au31_CeO2_state3 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -1261.77537755; eV | ||||
2-Jun-2022 | Au31_CeO2_state4 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -1261.77324734; eV | ||||
2-Jun-2022 | Au31_CeO2_state7 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -1261.79336781; eV | ||||
2-Jun-2022 | Au31_CeO2_state6 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -1261.81354913; eV | ||||
2-Jun-2022 | Au31_CeO2_state9 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -1261.75165532; eV | ||||
2-Jun-2022 | Au31_CeO2_state8 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -1261.83686225; 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 |
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- 140 CeO2
- 110 ceria
- 110 DFT
- 110 electron transfer
- 110 electronic metal-support interact...
- 110 H2O
- 110 metal-support interactions
- 110 nanostructured catalysts
- 110 polarons
- 110 Pt
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- 140 vasp
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