Browsing by Subject Activation Strain Model

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg3-Oct-2019C68_TRIPLETArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYP--2591.11753126; Eh
thumbnail.jpeg3-Oct-2019CYCLOPENTADIENEArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYP--194.115117243; 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.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.jpeg3-Oct-2019PRODUCT_55_SOSArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYP--2785.29394384; Eh
thumbnail.jpeg3-Oct-2019PRODUCT_55_TRIPLETArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point TSUB3LYP--2785.28609242; Eh
thumbnail.jpeg3-Oct-2019PRODUCT_56d_SOSArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point TSUB3LYP--2785.26534028; Eh
thumbnail.jpeg3-Oct-2019PRODUCT_56d_TRIPLETArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point TSUB3LYP--2785.25268520; Eh
thumbnail.jpeg3-Oct-2019PRODUCT_56f_SOSArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point MinimumUB3LYP--2785.28238905; Eh
thumbnail.jpeg3-Oct-2019PRODUCT_56f_TRIPLETArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYP--2785.28167712; Eh