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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg27-Feb-2018I-C5-I3Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-2211.83553530; Eh
thumbnail.jpeg27-Feb-2018I-C5-I4Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-2211.86784395; Eh
thumbnail.jpeg27-Feb-2018I-C5-TS1Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311++g**-2211.81633783; Eh
thumbnail.jpeg27-Feb-2018I-C6-I3Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-2251.14887991; Eh
thumbnail.jpeg27-Feb-2018I-C6-I4Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311++g**-2251.18053170; Eh
thumbnail.jpeg27-Feb-2018I-C6-TS1Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311++g**-2251.12956385; Eh
thumbnail.jpeg5-Feb-2019I-negaMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM06SDD-11.5726270541; Eh
thumbnail.jpeg27-Feb-2018I-R5Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-246.637141303; Eh
thumbnail.jpeg27-Feb-2018I-R6Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-285.950682802; Eh
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
thumbnail.jpeg5-Feb-2019I11-CuMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06SDD; 6-31+G(d,p)-872.449143083; Eh
thumbnail.jpeg5-Feb-2019I12-CuMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06SDD; 6-31+G(d,p)-546.333606506; Eh