Browsing by Author Chuong Nguyën, Huu
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Oct-2018 | a1_clean | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Single point | pbe | Ultrasoft | -196888.835360; eV | |||
 | 30-Oct-2018 | a1_O1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -197755.652585; eV | |||
 | 30-Oct-2018 | a1_OH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -197792.552328; eV | |||
 | 30-Oct-2018 | a1_OOH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -198660.250974; eV | |||
 | 15-Nov-2021 | Au-CoO-CO2_991 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | -809.43072397; eV | |||
 | 5-Feb-2020 | Au100 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -8.82101284; eV | |||
 | 10-Feb-2020 | Au111 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | -12.43767209; eV | |||
 | 15-Nov-2021 | Au_111 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | - | |||
 | 15-Nov-2021 | Au_CoO_opt | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | - | |||
 | 15-Nov-2021 | Au_CoOFe_opt | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | - | |||
 | 13-Dec-2021 | AuCoO-2_90CO | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -368.83507511; eV | |||
 | 13-Dec-2021 | AuCoO-3_15CO | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -363.91872057; eV | |||
 | 23-Nov-2021 | AuCoO2_90H2O | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | - | |||
 | 15-Nov-2021 | AuCoO5_98 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | - | |||
 | 15-Nov-2021 | AuCoO5_98small_Z | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | - | |||
 | 15-Nov-2021 | AuCoOmed | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -403.33273487; eV | |||
 | 15-Nov-2021 | AuCoOmed5_98_Z | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | - | |||
 | 15-Nov-2021 | AuCoOmed_2Ovac_Z | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | - | |||
 | 15-Nov-2021 | AuCoOsmall | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | - | |||
 | 27-Apr-2020 | AuIsland | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -534.57858600; eV |