Browsing by Author Fernández, Víctor

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg15-Oct-20183_4_bFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)-1362.26094494; Eh
thumbnail.jpeg15-Oct-20183_6Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)-1362.26046517; Eh
thumbnail.jpeg15-Oct-20183_6-m06lFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06L6-31+g(d)-1362.01882638; Eh
thumbnail.jpeg15-Oct-20183_6-OPBEFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUOPBE6-31+g(d)-1361.82207226; Eh
thumbnail.jpeg15-Oct-20183_6_bFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)-1362.26591239; Eh
thumbnail.jpeg8-May-20183_MECPFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureUM06lanl2dz; 6-31+g(d)-1051.05514145; Eh
thumbnail.jpeg8-May-20183_RFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06lanl2dz; 6-31+g(d)-900.860845359; Eh
thumbnail.jpeg8-May-20183_R3Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06lanl2dz; 6-31+g(d)-900.782548687; Eh
thumbnail.jpeg8-May-20183_R_TDFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureRM06; TD-FClanl2dz; 6-31+g(d)-900.860845358; Eh
thumbnail.jpeg8-May-20183_TS1Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06lanl2dz; 6-31+g(d)-1051.05777702; Eh
thumbnail.jpeg8-May-20183_TS2Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06lanl2dz; 6-31+g(d)-1051.04251889; Eh
thumbnail.jpeg15-Oct-20184_2Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)-1362.24414934; Eh
thumbnail.jpeg15-Oct-20184_2-m06lFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06L6-31+g(d)-1362.02711842; Eh
thumbnail.jpeg15-Oct-20184_2-OPBEFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUOPBE6-31+g(d)-1361.82370357; Eh
thumbnail.jpeg15-Oct-20184_2_bFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)-1362.23880144; Eh
thumbnail.jpeg15-Oct-20184_4Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)-1362.24311850; Eh
thumbnail.jpeg15-Oct-20184_4-m06lFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06L6-31+g(d)-1362.02235618; Eh
thumbnail.jpeg15-Oct-20184_4-OPBEFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUOPBE6-31+g(d)-1361.81862165; Eh
thumbnail.jpeg15-Oct-20184_4_bFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)-1362.23871153; Eh
thumbnail.jpeg15-Oct-20184_6Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)-1362.24239083; Eh