Browsing by Author Funes-Ardoiz, Ignacio

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Apr-201820Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-951.679787065; Eh
thumbnail.jpeg13-Jul-201820tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-1607.97597409; Eh
thumbnail.jpeg19-Apr-201821Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-951.677168520; Eh
thumbnail.jpeg13-Jul-201821tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-3434.53612479; Eh
thumbnail.jpeg19-Apr-201822Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-722.634707481; Eh
thumbnail.jpeg13-Jul-201822tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-3434.56067756; Eh
thumbnail.jpeg19-Apr-201823Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-1070.22231663; Eh
thumbnail.jpeg19-Apr-201823pFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-1070.22291436; Eh
thumbnail.jpeg19-Apr-201824Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-1229.29990246; Eh
thumbnail.jpeg19-Apr-201824pFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-1229.29177063; Eh
thumbnail.jpeg19-Apr-201825Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-1229.30822204; Eh
thumbnail.jpeg19-Apr-201825pFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-1229.30532152; Eh
thumbnail.jpeg19-Apr-201826Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-1229.34438947; Eh
thumbnail.jpeg19-Apr-201826pFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-1229.34365117; Eh
thumbnail.jpeg6-Sep-20182_Garleek_MM3Funes-Ardoiz, IgnacioGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumONIOM; wB97XD; --mm; 'qmmLANL2DZ; 6-31G*-1350.87728548; Eh
thumbnail.jpeg6-Sep-20182_ONIOM_UFFFunes-Ardoiz, IgnacioGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumONIOM; wB97XD; UFFLANL2DZ; 6-31G*-1350.86233600; Eh
thumbnail.jpeg8-Mar-20182aFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1565.48974149; Eh
thumbnail.jpeg26-Jan-20172aFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-993.847059045; Eh
thumbnail.jpeg26-Jan-20172a-2HFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-992.888570238; Eh
thumbnail.jpeg26-Jan-20172a-HFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-993.372641807; Eh