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Browsing by Subject Ab initio calculations

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Showing results 21 to 40 of 103 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-Jun-2022Au31_CeOx_state5dBruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-onlyGeometry optimizationDFT--1253.69476725; eV
thumbnail.jpeg24-Apr-2024Au40(MET)24_nanoclustersL, BruceOrca; 5.0.2; RELEASEGeometry optimization MinimumDFTdef2-SVP-
thumbnail.jpeg28-Apr-2020BH_act-productGarcia Melchor, MaxGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRwB97XDSDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN-1915.47989404; Eh
thumbnail.jpeg30-Jun-2022CaB6_CAS+MRCIPetersen, ThorbenOrca; 5.0.3; RELEASESingle pointCASSCF; casscf; mrciCC-PVQZ; AUTOAUX-
thumbnail.jpeg30-Jun-2022CaB6_RHFPetersen, ThorbenOrca; 5.0.3; RELEASESingle pointRHFCC-PVQZ-152.50242481; Eh
thumbnail.jpeg28-Apr-2020Co-cat-pyGarcia Melchor, MaxGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRwB97XDSDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN-2080.52560483; Eh
thumbnail.jpeg18-Aug-2022/CO2_reduction/alloy COOH_ads_NiCuDing, Yanyanvasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complexGeometry optimizationDFT--736.12240233; eV
thumbnail.jpeg18-Aug-2022/CO2_reduction/alloy COOH_ads_ZnCuDing, Yanyanvasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complexGeometry optimizationDFT--724.78761278; eV
thumbnail.jpeg18-Aug-2022/CO2_reduction/alloy HCOO_ads_NiCuDing, Yanyanvasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complexGeometry optimizationDFT--736.76471658; eV
thumbnail.jpeg18-Aug-2022/CO2_reduction/alloy HCOO_ads_ZnCuDing, Yanyanvasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complexGeometry optimizationDFT--725.67879133; eV
thumbnail.jpeg18-Aug-2022/CO2_reduction/alloy NiCuDing, Yanyanvasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complexGeometry optimizationDFT--709.38412787; eV
thumbnail.jpeg18-Aug-2022/CO2_reduction/alloy ZnCuDing, Yanyanvasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complexGeometry optimizationDFT--698.29802690; eV
thumbnail.jpeg18-Aug-2022/CO2_reduction/metallic_cluster Ag_clusterDing, Yanyanvasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complexGeometry optimizationDFT--718.90569516; eV
thumbnail.jpeg18-Aug-2022/CO2_reduction/metallic_cluster COOH_ads_Ag_clusterDing, Yanyanvasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complexGeometry optimizationDFT--744.58783374; eV
thumbnail.jpeg18-Aug-2022/CO2_reduction/metallic_cluster COOH_ads_Sn_clusterDing, Yanyanvasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complexGeometry optimizationDFT--752.91217604; eV
thumbnail.jpeg18-Aug-2022/CO2_reduction/metallic_cluster HCOO_ads_Ag_clusterDing, Yanyanvasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complexGeometry optimizationDFT--745.52205549; eV
thumbnail.jpeg18-Aug-2022/CO2_reduction/metallic_cluster HCOO_ads_Sn_clusterDing, Yanyanvasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complexGeometry optimizationDFT--753.88567383; eV
thumbnail.jpeg18-Aug-2022/CO2_reduction/metallic_cluster Sn_clusterDing, Yanyanvasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complexGeometry optimizationDFT--727.43300891; eV
thumbnail.jpeg18-Aug-2022/CO2_reduction/oxidized_cluster COOH_ads_Fe_oxidized_clusterDing, Yanyanvasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complexGeometry optimizationDFT--858.58788071; eV
thumbnail.jpeg18-Aug-2022/CO2_reduction/oxidized_cluster COOH_ads_Zn_oxidized_clusterDing, Yanyanvasp; 5.4.1; 24Jun15 (build May 18 2016 17:04:48) complexGeometry optimizationDFT--827.41903727; eV
Showing results 21 to 40 of 103 < previous   next >