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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-Nov-2019TS-3e-3HLang, ZhonglingGaussian; 09; ES64L-G09RevD.01Geometry optimization TSUM066-31G(D) 6-31G(D,P) LANL2DZ GEN-2337.21884799; Eh
thumbnail.jpeg18-Aug-2020SiW11Fe-NH2-H2OLang, ZhonglingGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUPBE1PBE6-31G(D,P) LANL2DZ GEN-4225.16063215; Eh
thumbnail.jpeg18-Aug-2020SiW11Ni-NH2OHLang, ZhonglingGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUPBE1PBE6-31G(D,P) LANL2DZ GEN-4270.37610380; Eh
thumbnail.jpeg18-Aug-2020SiW11Fe-NH2OHLang, ZhonglingGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUPBE1PBE6-31G(D,P) LANL2DZ GEN-4224.53789801; Eh
thumbnail.jpeg18-Aug-2020SiW11Fe-NH3Lang, ZhonglingGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUPBE1PBE6-31G(D,P) LANL2DZ GEN-4225.81596228; Eh
thumbnail.jpeg18-Aug-2020SiW11Ni-NHOHLang, ZhonglingGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUPBE1PBE6-31G(D,P) LANL2DZ GEN-4269.73475960; Eh
thumbnail.jpeg18-Aug-2020SiW11Fe-NH4Lang, ZhonglingGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUPBE1PBE6-31G(D,P) LANL2DZ GEN-4226.28314465; Eh
thumbnail.jpeg18-Aug-2020SiW11Fe-2NOLang, ZhonglingGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUPBE1PBE6-31G(D,P) LANL2DZ GEN-4352.42074965; Eh
thumbnail.jpeg18-Aug-2020SiW11Ni-HNOLang, ZhonglingGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUPBE1PBE6-31G(D,P) LANL2DZ GEN-4269.11017373; Eh
thumbnail.jpeg18-Aug-2020SiW11Ni-NOLang, ZhonglingGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUPBE1PBE6-31G(D,P) LANL2DZ GEN-4268.50917489; Eh
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