Browsing by Subject Ab initio calculations
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Apr-2020 | 2 | Garcia Melchor, Max | Gaussian; 09; AM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1915.55268078; Eh | |||
 | 2-Jun-2022 | Au31_CeO2_state1 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -1260.73367609; eV | |||
 | 2-Jun-2022 | Au31_CeO2_state2 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -1261.52613146; 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_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_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_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_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_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_CeOx_state1a | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -1254.47770245; eV | |||
 | 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 |