Browsing by Subject Nanoparticles
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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_state2b | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-only | Geometry optimization | DFT | - | -1253.85563553; eV | |||
 | 2-Jun-2022 | Au31_CeOx_state2c | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-only | Geometry optimization | DFT | - | -1254.04604766; eV | |||
 | 2-Jun-2022 | Au31_CeOx_state2d | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-only | Geometry optimization | DFT | - | -1253.88868874; eV | |||
 | 2-Jun-2022 | Au31_CeOx_state3a | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -1254.15460120; eV | |||
 | 2-Jun-2022 | Au31_CeOx_state4a | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -1254.31221603; 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_CeOx_state5b | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-only | Geometry optimization | DFT | - | -1254.41641332; eV | |||
 | 2-Jun-2022 | Au31_CeOx_state5c | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-only | Geometry optimization | DFT | - | -1254.29980972; eV | |||
 | 2-Jun-2022 | Au31_CeOx_state5d | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-only | Geometry optimization | DFT | - | -1253.69476725; eV | |||
 | 2-Jun-2022 | CO_Au31_CeO2_state1 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-only | Geometry optimization | DFT | - | -1277.37488276; eV | |||
 | 2-Jun-2022 | CO_Au31_CeO2_state10 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-only | Geometry optimization | DFT | - | -1277.48195939; eV | |||
 | 2-Jun-2022 | CO_Au31_CeO2_state2 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-only | Geometry optimization | DFT | - | -1276.95572116; eV | |||
 | 2-Jun-2022 | CO_Au31_CeO2_state3 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-only | Geometry optimization | DFT | - | -1277.13165208; eV | |||
 | 2-Jun-2022 | CO_Au31_CeO2_state4 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-only | Geometry optimization | DFT | - | -1277.49524503; eV | |||
 | 2-Jun-2022 | CO_Au31_CeO2_state5 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-only | Geometry optimization | DFT | - | -1277.22937660; eV | |||
 | 2-Jun-2022 | CO_Au31_CeO2_state6 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-only | Geometry optimization | DFT | - | -1277.25976900; eV | |||
 | 2-Jun-2022 | CO_Au31_CeO2_state7 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-only | Geometry optimization | DFT | - | -1277.16045436; eV | |||
 | 2-Jun-2022 | CO_Au31_CeO2_state8 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-only | Geometry optimization | DFT | - | -1276.91003549; eV | |||
 | 2-Jun-2022 | CO_Au31_CeO2_state9 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-only | Geometry optimization | DFT | - | -1276.76575176; eV |