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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-Dec-2023I1Borowski, TomaszGaussian; 16; ES64L-G16RevC.01Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-413.0857213; Eh
thumbnail.jpeg3-Oct-2019I1_55_SOSArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYP--2785.24144297; Eh
thumbnail.jpeg3-Oct-2019I1_55_TripletArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYP--2785.24377038; Eh
thumbnail.jpeg3-Oct-2019I1_56d_SOSArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYP--2785.23964694; Eh
thumbnail.jpeg3-Oct-2019I1_56d_TRIPLETArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYP--2785.24241478; Eh
thumbnail.jpeg3-Oct-2019I1_66_SOSArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYP--2785.23889656; Eh
thumbnail.jpeg3-Oct-2019I1_66_TRIPLETArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYP--2785.24164119; Eh
thumbnail.jpeg10-Feb-2019I1__AdCNLledó, AgustíGaussian; 09; ES64L-G09RevE.01Single point StructureRPM6--
thumbnail.jpeg12-Dec-2023I2Borowski, TomaszGaussian; 16; ES64L-G16RevC.01Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-413.7969029; Eh
thumbnail.jpeg3-Oct-2019I2_55_Singlet_Open_ShellArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYP--2785.25534942; Eh
thumbnail.jpeg3-Oct-2019I2_55_TRIPLETArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYP--2785.25534654; Eh
thumbnail.jpeg3-Oct-2019I2_56d_SOSArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYP--2785.24059501; Eh
thumbnail.jpeg3-Oct-2019I2_56d_TRIPLETArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYP--2785.24094107; Eh
thumbnail.jpeg3-Oct-2019I2_66_SOSArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYP--2785.21968225; Eh
thumbnail.jpeg3-Oct-2019I2_66_TRIPLETArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYP--2785.22065252; Eh
thumbnail.jpeg10-Feb-2019I2_AdCNLledó, AgustíGaussian; 09; ES64L-G09RevE.01Single point StructureRPM6--
thumbnail.jpeg10-Feb-2019I3_AdCNLledó, AgustíGaussian; 09; ES64L-G09RevE.01Single point StructureRPM6--
thumbnail.jpeg10-Feb-2019I4_AdCNLledó, AgustíGaussian; 09; ES64L-G09RevE.01Single point StructureRPM6--
thumbnail.jpeg15-Dec-2021IId_pytacnBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYP6-31G(D)-2257.7233877; Eh
thumbnail.jpeg15-Dec-2021IIId_mecpBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYP6-31G(D)-2488.8132836; Eh