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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Feb-2018DFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--898.073679102; Eh
thumbnail.jpeg20-Feb-2018DOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexFrequencies---455.89273920; eV
thumbnail.jpeg29-Jan-2018DKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g(d)-923.902308690; Eh
thumbnail.jpeg17-May-2018DOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexGeometry optimizationPBE--1087.10750893; eV
thumbnail.jpeg2-Apr-2020D-2_doublet_(Cu-NO2)Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPSDD 6-31G** 6-31+G* GEN-2344.29868004; Eh
thumbnail.jpeg17-May-2018D1Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexGeometry optimizationPBE--1086.25457171; eV
thumbnail.jpeg2-Apr-2020D_doublet_(Cu-NO2)Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPSDD 6-31G** 6-31+G* GEN-2344.30874773; Eh
thumbnail.jpeg3-Feb-2017D_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point MinimumONIOM; M062X; UFF--983.351838610; Eh
thumbnail.jpeg29-Jan-2018D_napKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g(d)-1230.95522540; Eh
thumbnail.jpeg3-Feb-2017D_solventFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--1968.88215506; Eh
thumbnail.jpeg30-Aug-2018DAB-MeBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d)-266.712719175; Eh
thumbnail.jpeg10-Jul-2017Dawson-G_dissRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---773.52467024; eV
thumbnail.jpeg10-Jul-2017Dawson-M_dissRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---773.56549338; eV
thumbnail.jpeg10-Jul-2017Dawson-TS_assoRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyImproved Dimer Method---773.15241280; eV
thumbnail.jpeg10-Jul-2017Dawson-TS_dissRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyImproved Dimer Method---773.12346280; eV
thumbnail.jpeg10-Jul-2017Dawsson-TS_epimRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---772.41761892; eV
thumbnail.jpeg11-Mar-2021DCM_azetidinone4Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D,P) GEN-365.288824689; Eh
thumbnail.jpeg11-Mar-2021DCM_CO_BS2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G* 6-31G GEN-113.310181110; Eh
thumbnail.jpeg11-Mar-2021DCM_CuBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D,P) SDD GEN-1947.03432408; Eh
thumbnail.jpeg11-Mar-2021DCM_CuCOBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D,P) SDD GEN-2060.39474398; Eh