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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Mar-2018A9Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--634.24860607; eV
thumbnail.jpeg15-Oct-2018a_2Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)-1400.49389568; Eh
thumbnail.jpeg15-Oct-2018a_2-m06lFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06L6-31+g(d)-1400.24166455; Eh
thumbnail.jpeg15-Oct-2018a_2-OPBEFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUOPBE6-31+g(d)-1400.02687052; Eh
thumbnail.jpeg15-Oct-2018a_4Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)-1400.48477762; Eh
thumbnail.jpeg15-Oct-2018a_4-m06lFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06L6-31+g(d)-1400.23276902; Eh
thumbnail.jpeg15-Oct-2018a_4-OPBEFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUOPBE6-31+g(d)-1400.01924159; Eh
thumbnail.jpeg15-Oct-2018a_6-m06lFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06L6-31+g(d)-1400.24590016; Eh
thumbnail.jpeg15-Oct-2018a_6-OPBEFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUOPBE6-31+g(d)-1400.03218967; Eh
thumbnail.jpeg15-Oct-2018a_6_Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)-1400.49431067; Eh
thumbnail.jpeg15-Oct-2018a_6_freqFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-31+g(d)-1400.49431067; Eh
thumbnail.jpeg29-Oct-2019a_alkoxideGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G(D,P)-3037.88878912; Eh
thumbnail.jpeg3-Feb-2017A_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--615.630458379; Eh
thumbnail.jpeg29-Oct-2019a_hemicarbGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G(D,P)-3226.45700511; Eh
Login required2-Apr-2020A_singlet_(Cu-NCCH3)Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPSDD 6-31G** 6-31+G* GEN-2271.97575806; Eh
thumbnail.jpeg3-Feb-2017A_solventFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--615.796231246; Eh
thumbnail.jpeg22-Feb-2020A_sp_basissetGarcía, CristinaGaussian; 09Single point StructureRB3LYPGENECP-3721.0549499; Eh
thumbnail.jpeg15-Oct-2018a_TDFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureUCAM-B3LYP; TD-FC6-31+g(d)-1399.62671334; Eh
Login required30-Jul-2020AC_BrCH-PtRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--694.02573503; eV
Login required30-Jul-2020AC_BrCH-Pt-HBrRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--700.19342853; eV