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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Apr-20189Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-2646.33880809; Eh
thumbnail.jpeg4-Dec-20199Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-31G** 6-31+G* GEN-1244.27269672; Eh
thumbnail.jpeg5-Nov-20189Capdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimizationDFT--872.68993178; eV
thumbnail.jpeg29-Sep-20179_MeFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureUwB97XDlanl2dz; 6-31+g(d)-2528.74630347; Eh
thumbnail.jpeg29-Sep-20179_tbu_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumONIOM; wB97XD; UFFlanl2dz; 6-31+g(d)-2450.03583151; Eh
thumbnail.jpeg29-Sep-20179_tbu_solvFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureUwB97XDlanl2dz; 6-31+g(d)-2764.57369999; Eh
thumbnail.jpeg26-Apr-20179aKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-1234.63581716; Eh
thumbnail.jpeg14-Nov-20209a-Int6Escofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* SDD GENECP-1448.58726727; Eh
thumbnail.jpeg14-Nov-20209a-Int7aEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* SDD GENECP-1448.59199111; Eh
thumbnail.jpeg14-Nov-20209a-Int7bEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* SDD GENECP-1448.58561868; Eh
thumbnail.jpeg14-Nov-20209a-TS6-7aEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G* SDD GENECP-1448.58026045; Eh
thumbnail.jpeg14-Nov-20209a-TS6-7bEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G* SDD GENECP-1448.56561761; Eh
thumbnail.jpeg14-Nov-20209aa-Int1aEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* SDD GENECP-1564.27304488; Eh
thumbnail.jpeg14-Nov-20209aa-Int1bEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* SDD GENECP-1564.27204468; Eh
thumbnail.jpeg14-Nov-20209aa-Int1cEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* SDD GENECP-1564.27345491; Eh
thumbnail.jpeg14-Nov-20209aa-Int2Escofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* SDD GENECP-1564.27609729; Eh
thumbnail.jpeg14-Nov-20209aa-Int3Escofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* SDD GENECP-1564.27825180; Eh
thumbnail.jpeg14-Nov-20209aa-Int5Escofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* SDD GENECP-1564.29165613; Eh
thumbnail.jpeg14-Nov-20209aa-TS1a-5Escofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* SDD GENECP-1564.25358617; Eh
thumbnail.jpeg14-Nov-20209aa-TS1b-3Escofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* SDD GENECP-1564.25172581; Eh