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Showing results 256898 to 256917 of 317984 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Feb-2023/M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-P-trs-M-cis-CHCl3t-to-M-cis_M06-2X_6-31plGd_chloroformSMD_oSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRM062X6-31+G(D)-4414.43794515; Eh
thumbnail.jpeg21-Feb-2023/M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-P-trs-M-cis-CHCl3t-to-P-trs_M06-2X_6-31plGd_optISerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Single point Structure-6-31+G(D)-4414.43413606; Eh
thumbnail.jpeg21-Feb-2023/M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-P-trs-M-cis-CHCl3t-to-P-trs_M06-2X_6-31plGd_optII_freqSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRM062X6-31+G(D)-4414.43773037; Eh
thumbnail.jpeg21-Feb-2023/M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Eq-i-P-trs-P-trs-eqax-CHCl3t_M06-2X_6-31plGd_chloroformSMD_optISerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Single point Structure-6-31+G(D)-4414.43085025; Eh
thumbnail.jpeg21-Feb-2023/M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Eq-i-P-trs-P-trs-eqax-CHCl3t_M06-2X_6-31plGd_chloroformSMD_optIISerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRM062X6-31+G(D)-4414.43878744; Eh
thumbnail.jpeg21-Feb-2023/M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Eq-o-P-cis-P-cis-CHCl3t_M06-2X_6-31plGd_chloroformSMD_optISerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Single point Structure-6-31+G(D)-4414.40894937; Eh
thumbnail.jpeg21-Feb-2023/M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Eq-o-P-cis-P-cis-CHCl3t_M06-2X_6-31plGd_chloroformSMD_optII_freqSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRM062X6-31+G(D)-4414.40896257; Eh
thumbnail.jpeg21-Feb-2023/M06-2X_6-31+Gd_optimisation_frequencies/free_chloroform CHCl3_M06-2X_6-31plGd_chloroformSMD_optimisation_frequenciesSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRM062X6-31+G(D)-1419.17560530; Eh
thumbnail.jpeg21-Feb-2023/M06-2X_6-31+Gd_optimisation_frequencies/no_guest Amorphous-example_M06-2X_6-31plGd_chloroformSMD_optimisation_freSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRM062X6-31+G(D)-2995.27615061; Eh
thumbnail.jpeg21-Feb-2023/M06-2X_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-cis-M-cis_M06-2X_6-31plGd_chloroformSMD_optimisation_freqSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRM062X6-31+G(D)-2995.25236606; Eh
thumbnail.jpeg21-Feb-2023/M06-2X_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-trs-M-trs_M06-2X_6-31plGd_chloroformSMD_optimisation_freqSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRM062X6-31+G(D)-2995.26790297; Eh
thumbnail.jpeg21-Feb-2023/M06-2X_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-trs-P-cis_M06-2X_6-31plGd_chloroformSMD_optimisation_freqSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRM062X6-31+G(D)-2995.26523032; Eh
thumbnail.jpeg21-Feb-2023/M06-2X_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-trs-P-trs_M06-2X_6-31plGd_chloroformSMD_optimisation_freqSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRM062X6-31+G(D)-2995.26684595; Eh
thumbnail.jpeg21-Feb-2023/M06-2X_6-31+Gd_optimisation_frequencies/no_guest Ax-i-P-cis-P-cis_M06-2X_6-31plGd_chloroformSMD_optimisation_freqSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRM062X6-31+G(D)-2995.25481993; Eh
thumbnail.jpeg21-Feb-2023/M06-2X_6-31+Gd_optimisation_frequencies/no_guest Ax-i-P-trs-M-cis_M06-2X_6-31plGd_chloroformSMD_optimisation_freqSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRM062X6-31+G(D)-2995.27451396; Eh
thumbnail.jpeg21-Feb-2023/M06-2X_6-31+Gd_optimisation_frequencies/no_guest Ax-i-P-trs-P-trs_M06-2X_6-31plGd_chloroformSMD_optimisation_freqSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRM062X6-31+G(D)-2995.26704093; Eh
thumbnail.jpeg21-Feb-2023/M06-2X_6-31+Gd_optimisation_frequencies/no_guest Distorted-Ax-i-P-cis-P-cis_M06-2X_6-31plGd_chloroformSMD_optimisSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRM062X6-31+G(D)-2995.25397832; Eh
thumbnail.jpeg21-Feb-2023/M06-2X_6-31+Gd_optimisation_frequencies/no_guest Eq-i-M-cis-M-cis_eqax_M06-2X_6-31plGd_chloroformSMD_frequenciesSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Single point StructureRM062X6-31+G(D)-2995.25202399; Eh
thumbnail.jpeg21-Feb-2023/M06-2X_6-31+Gd_optimisation_frequencies/no_guest Eq-i-M-cis-M-cis_eqax_M06-2X_6-31plGd_chloroformSMD_optimisationSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRM062X6-31+G(D)-2995.25202399; Eh
thumbnail.jpeg21-Feb-2023/M06-2X_6-31+Gd_optimisation_frequencies/no_guest Eq-o-M-cis-M-cis_eqax_M06-2X_6-31plGd_chloroformSMD_frequenciesSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRM062X6-31+G(D)-2995.24971198; Eh
Showing results 256898 to 256917 of 317984 < previous   next >