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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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-20172_tbu_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumONIOM; wB97XD; UFFlanl2dz; 6-31+g(d)-2010.47528719; Eh
thumbnail.jpeg29-Sep-20176minor_tbu_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumONIOM; wB97XD; UFFlanl2dz; 6-31+g(d)-3868.88559260; Eh
thumbnail.jpeg29-Sep-2017TSminor_c_phenylFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFFlanl2dz; 6-31+g(d)-3829.50950985; Eh
thumbnail.jpeg29-Sep-2017TSmajor_tbu_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization TSONIOM; wB97XD; UFFlanl2dz; 6-31+g(d)-3868.82383426; Eh
thumbnail.jpeg29-Sep-2017TSminor_d_phenylFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFFlanl2dz; 6-31+g(d)-3829.50736302; Eh
thumbnail.jpeg29-Sep-2017TSmajor_c_phenylFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization TSONIOM; wB97XD; UFFlanl2dz; 6-31+g(d)-3829.51665934; Eh
thumbnail.jpeg29-Sep-2017TSmajor_d_phenylFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFFlanl2dz; 6-31+g(d)-3829.51572130; Eh
thumbnail.jpeg8-Mar-2018_IPrNi(I)Cl_Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1317.83890690; Eh
thumbnail.jpeg8-Mar-20182bFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-3131.02221906; Eh
Results 21-30 of 67 (Search time: 0.001 seconds).