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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_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_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 | |||
 | 21-Jun-2023 | CMS1-2water-opt | Vlaisavljevich, Bess | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only | Geometry optimization | DFT | - | -2956.69437974; eV | |||
| 21-Jun-2023 | CMS1-water-opt | Vlaisavljevich, Bess | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only | Geometry optimization | DFT | - | -2943.52071608; eV | |||
| 21-Jun-2023 | CMS2-water-opt | Vlaisavljevich, Bess | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only | Geometry optimization | DFT | - | -2943.59298677; eV | |||
| 21-Jun-2023 | CMS2-CO2-opt | Vlaisavljevich, Bess | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only | Geometry optimization | DFT | - | -2949.79160778; eV | |||
| 21-Jun-2023 | guest-water | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | DFT | def2-TZVP | -76.37725426959; Eh | |||
| 21-Jun-2023 | guest-co2 | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | DFT | def2-TZVP | -188.4802368292; Eh | |||
| 21-Jun-2023 | guest-water-m06-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | DFT | def2-TZVP | -76.42192530294; Eh |
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