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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required30-Jun-2020i000000García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--125.91841662; eV
Login required30-Jun-2020i001101García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--132.86937897; eV
Login required29-Jun-2020i001101García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--132.86937897; eV
Login required30-Jun-2020i010101García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--129.49244499; eV
Login required29-Jun-2020i010101García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--129.49244499; eV
Login required29-Jun-2020i011101García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--136.92527676; eV
Login required30-Jun-2020i011101García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--136.92527676; eV
Login required29-Jun-2020i021101García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--140.46237624; eV
Login required30-Jun-2020i021101García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--140.46237624; eV
thumbnail.jpeg27-Feb-2018I1Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-1944.29046348; Eh
thumbnail.jpeg30-Aug-2018I1Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d); sdd-730.850341693; Eh
thumbnail.jpeg5-Feb-2019I1-AgMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06SDD; 6-31+G(d,p)-822.226609320; Eh
thumbnail.jpeg5-Feb-2019I1-Ag-NBOMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06SDD; 6-31+G(d,p)-822.160623223; Eh
thumbnail.jpeg5-Feb-2019I1-AuMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06SDD; 6-31+G(d,p)-811.011314609; Eh
thumbnail.jpeg5-Feb-2019I1-Au-NBOMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06SDD; 6-31+G(d,p)-810.946051184; Eh
thumbnail.jpeg5-Feb-2019I1-CuMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06SDD; 6-31+G(d,p)-872.633539905; Eh
thumbnail.jpeg5-Feb-2019I1-Cu-NBOMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06SDD; 6-31+G(d,p)-872.562424067; Eh
thumbnail.jpeg5-Feb-2019I1-ionpair-CuMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06SDD; 6-31+G(d,p)-1086.73697061; Eh
Login required29-Jun-2020i100101García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--133.56660916; eV
Login required30-Jun-2020i100101García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--133.56660916; eV