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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required10-Dec-2018d01-a3pmo12-opt-pcm-1e_comLang, Zhong LingGaussian; 09; EM64L-G09RevA.02Geometry optimization StructureUB3LYP--4163.34850905; Eh
Login required10-Dec-2018d01-a3pmo12-opt-pcm_comLang, Zhong LingGaussian; 09; EM64L-G09RevA.02Geometry optimization StructureRB3LYP--4163.19533810; Eh
Login required1-Feb-2017/D3(6140)-C68 Sc3N@D3(6140)-C68Cl12Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-23.68806614; Eh
Login required1-Feb-2017/D5h(271)-C50 Ca@D5h(271)-C50ClMoreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-16.00023850; Eh
Login required2-Feb-2017/D5h(271)-C50 Ca@D5h(271)-C50Cl16Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-17.29441158; Eh
Login required1-Feb-2017/D5h(271)-C50 Ca@D5h(271)-C50H10Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-17.47004199; Eh
Login required2-Feb-2017/D5h(271)-C50 Ca@D5h(271)-C50H12Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-17.75627594; Eh
Login required2-Feb-2017/D5h(271)-C50 Ca@D5h(271)-C50H20Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-18.87727398; Eh
Login required1-Feb-2017/D5h(271)-C50 D5h(271)-C50Cl10Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-16.77493385; Eh
Login required2-Feb-2017/D5h(271)-C50 D5h(271)-C50Cl20Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-17.47551690; Eh
Login required2-Feb-2017/D5h(271)-C50 D5h(271)-C50F16Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-18.21033355; Eh
Login required1-Feb-2017/D5h(271)-C50 D5h(271)-C50F2Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-16.12074141; Eh
Login required2-Feb-2017/D5h(271)-C50 D5h(271)-C50F4Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-16.39216727; Eh
Login required1-Feb-2017/D5h(271)-C50 D5h(271)-C50HMoreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-15.94752039; Eh
Login required2-Feb-2017/D5h(271)-C50 D5h(271)-C50H12Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-17.75627594; Eh
Login required1-Feb-2017/D5h(271)-C50 Sr@D5h(271)-C50ClMoreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-15.98939047; Eh
Login required1-Feb-2017/D5h(271)-C50 Sr@D5h(271)-C50F10Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-17.49763714; Eh
Login required1-Feb-2017/D5h-C70 D5h-C70FMoreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-22.59599638; Eh
thumbnail.jpeg28-Dec-2020dimer_Zr-(OH)2-ZrSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3634.68429422; Eh
thumbnail.jpeg28-Dec-2020dimer_Zr-(OO)(OH)-Zr_monoprotonatedSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3709.80517802; Eh