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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Dec-2017 | clean-surface_2x3 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -722.49730642; eV | ||||
18-Sep-2019 | /F2F_20th-September-2019_ETH/Ag_metal_ads TDA_ads_Ag_211 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -481.41221442; eV | ||||
18-Sep-2019 | /F2F_20th-September-2019_ETH/Ag_metal_ads TDA_diss_Ag_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -303.33687722; eV | ||||
18-Sep-2019 | /F2F_20th-September-2019_ETH/Ag_metal_ads TDA_ads_Ag_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -495.29794168; eV | ||||
18-Sep-2019 | /F2F_20th-September-2019_ETH/Ag_metal_ads TDA_ads_Ag_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -304.30598850; eV | ||||
18-Sep-2019 | /F2F_20th-September-2019_ETH/Ag_metal_ads DMC_diss_Ag_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -255.02395781; eV | ||||
18-Sep-2019 | /F2F_20th-September-2019_ETH/Ag_metal_ads DMC_ads_Ag_211 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -433.09459912; eV | ||||
18-Sep-2019 | /F2F_20th-September-2019_ETH/au_metal_ads MC2_diss_Au_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -670.59798471; eV | ||||
18-Sep-2019 | /F2F_20th-September-2019_ETH/au_metal_ads BC_ads_Au_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -645.98939415; eV | ||||
18-Sep-2019 | /F2F_20th-September-2019_ETH/au_metal_ads BC_ads_Au_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -710.57331081; eV |
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