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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-Nov-20188Capdevila-Cortada, Marçalvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimizationDFT--872.65378135; eV
thumbnail.jpeg29-Sep-20178_MeFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUwB97XDlanl2dz; 6-31+g(d)-2528.82745763; Eh
thumbnail.jpeg29-Sep-20178_tbu_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumONIOM; wB97XD; UFFlanl2dz; 6-31+g(d)-2450.15621155; Eh
thumbnail.jpeg29-Sep-20178_tbu_solvFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureUwB97XDlanl2dz; 6-31+g(d)-2764.64878255; Eh
thumbnail.jpeg26-Apr-20178aKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-1234.67035132; Eh
thumbnail.jpeg26-Apr-20178bKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d); LANL2DZ-2268.16444622; Eh
thumbnail.jpeg13-Jul-20188tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-3663.59804561; Eh
thumbnail.jpeg9-Jul-20198tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311++G** GENECP-720.1847492; Eh
thumbnail.jpeg4-Dec-20198TS_(TS8)Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-31G** 6-31+G* GEN-1804.49846752; Eh
thumbnail.jpeg26-Apr-20179Kuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d)-535.011457646; Eh
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.jpeg26-Apr-20179bKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31+g(d); LANL2DZ-2268.14644434; Eh
thumbnail.jpeg13-Jul-20189tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-3434.56943014; Eh
thumbnail.jpeg4-Dec-20199TS_(TS9)Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-31G** 6-31+G* GEN-1244.25420623; Eh