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Item hits:
Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
---|---|---|---|---|---|---|---|---|
/Stepped_Cu_structure stepped_Cu(332) | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | DFT | - | -704.70190782; eV | |||
/Stepped_Cu_structure stepped_Cu111 | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | DFT | - | -704.70190782; eV | |||
/Stepped_Cu_structure COOH_ads | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | DFT | - | -731.22914848; eV | |||
/Stepped_Cu_structure HCOO_ads | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | DFT | - | -732.12412154; eV | |||
/CO2_reduction/alloy COOH_ads_NiCu | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | DFT | - | -736.12240233; eV | |||
/CO2_reduction/alloy NiCu | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | DFT | - | -709.38412787; eV | |||
/CO2_reduction/alloy HCOO_ads_NiCu | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | DFT | - | -736.76471658; eV | |||
/CO2_reduction/alloy ZnCu | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | DFT | - | -698.29802690; eV | |||
/CO2_reduction/alloy COOH_ads_ZnCu | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | DFT | - | -724.78761278; eV | |||
/CO2_reduction/alloy HCOO_ads_ZnCu | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | DFT | - | -725.67879133; eV | |||
/CO2_reduction/metallic_cluster Ag_cluster | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | DFT | - | -718.90569516; eV | |||
/CO2_reduction/metallic_cluster COOH_ads_Ag_cluster | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | DFT | - | -744.58783374; eV | |||
/CO2_reduction/metallic_cluster HCOO_ads_Ag_cluster | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | DFT | - | -745.52205549; eV | |||
/CO2_reduction/metallic_cluster Sn_cluster | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | DFT | - | -727.43300891; eV | |||
/CO2_reduction/metallic_cluster COOH_ads_Sn_cluster | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | DFT | - | -752.91217604; eV | |||
/CO2_reduction/metallic_cluster HCOO_ads_Sn_cluster | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | DFT | - | -753.88567383; eV | |||
/CO2_reduction/oxidized_cluster Fe_oxidized_cluster | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | DFT | - | -831.97928863; eV | |||
/CO2_reduction/oxidized_cluster COOH_ads_Fe_oxidized_cluster | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | DFT | - | -858.58788071; eV | |||
/CO2_reduction/oxidized_cluster HCOO_ads_Fe_oxidized_cluster | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | DFT | - | -858.79826152; eV | |||
/CO2_reduction/oxidized_cluster Zn_oxidized_cluster | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | DFT | - | -801.10644998; eV | |||
/CO2_reduction/oxidized_cluster COOH_ads_Zn_oxidized_cluster | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | DFT | - | -827.41903727; eV | |||
/CO2_reduction/oxidized_cluster HCOO_ads_Zn_oxidized_cluster | Ding, Yanyan | vasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complex | DFT | - | -828.11975608; eV |
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