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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Mar-2023 | /ini_data_source/CuxO/adO/211 POSCAR_4_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -168.12230863; eV | ||||
21-Mar-2023 | /ini_data_source/CuxO/adO/211 POSCAR_4_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -168.37803481; eV | ||||
21-Mar-2023 | /ini_data_source/CuxO/adO/211 POSCAR_4_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -168.50604763; eV | ||||
21-Mar-2023 | /ini_data_source/CuxO/adO/211 POSCAR_2_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -181.19469517; eV | ||||
21-Mar-2023 | /ini_data_source/CuxO/adO/211 POSCAR_2_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -180.81212063; eV | ||||
22-Mar-2023 | /ini_data_source/CuxO/adO/211 POSCAR_1_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -187.88297701; eV | ||||
22-Mar-2023 | /ini_data_source/CuxO/adO/211 POSCAR_2_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -181.35804563; eV | ||||
22-Mar-2023 | /ini_data_source/CuxO/adO/111 POSCAR_4_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -169.21347754; eV | ||||
22-Mar-2023 | /ini_data_source/CuxO/adO/111 POSCAR_4_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -169.30018181; eV | ||||
22-Mar-2023 | /ini_data_source/CuxO/adO/111 POSCAR_3_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -175.79827903; eV |
Results 21-30 of 805 (Search time: 0.001 seconds).