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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Aug-2022 | /CO2_reduction/metallic_cluster COOH_ads_Ag_cluster | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | Geometry optimization | DFT | - | -744.58783374; eV | ||||
18-Aug-2022 | /CO2_reduction/metallic_cluster COOH_ads_Sn_cluster | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | Geometry optimization | DFT | - | -752.91217604; eV | ||||
18-Aug-2022 | /CO2_reduction/metallic_cluster HCOO_ads_Sn_cluster | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | Geometry optimization | DFT | - | -753.88567383; eV | ||||
18-Aug-2022 | /CO2_reduction/alloy COOH_ads_ZnCu | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | Geometry optimization | DFT | - | -724.78761278; eV | ||||
18-Aug-2022 | /CO2_reduction/alloy HCOO_ads_ZnCu | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | Geometry optimization | DFT | - | -725.67879133; eV | ||||
18-Aug-2022 | /CO2_reduction/metallic_cluster Ag_cluster | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | Geometry optimization | DFT | - | -718.90569516; eV | ||||
18-Aug-2022 | /CO2_reduction/metallic_cluster Sn_cluster | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | Geometry optimization | DFT | - | -727.43300891; eV | ||||
18-Aug-2022 | /CO2_reduction/alloy ZnCu | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | Geometry optimization | DFT | - | -698.29802690; eV | ||||
18-Aug-2022 | /CO2_reduction/alloy HCOO_ads_NiCu | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | Geometry optimization | DFT | - | -736.76471658; eV | ||||
18-Aug-2022 | /CO2_reduction/alloy COOH_ads_NiCu | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | Geometry optimization | DFT | - | -736.12240233; eV |
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