1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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/encapsulated_chloroform Ax-i-M-trs-P-trs-CHCl3t-to-P-trs_M06-2X_6-31plGd_chloroformSMD_oSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRM062X6-31+G(D)-4414.45109021; Eh
thumbnail.jpeg21-Feb-2023/M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-M-trs-CHCl3t_M06-2X_6-31plGd_chloroformSMD_opt_frequeSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRM062X6-31+G(D)-4414.45620484; Eh
thumbnail.jpeg21-Feb-2023/M06-2X_6-31+Gd_optimisation_frequencies/no_guest Eq-o-M-cis-P-cis_eqax_M06-2X_6-31plGd_chloroformSMD_optimisationSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRM062X6-31+G(D)-2995.24577948; 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 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
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/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/no_guest Eq-o-P-cis-P-cis_eqax_M06-2X_6-31plGd_chloroformSMD_optIISerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRM062X6-31+G(D)-2995.24912987; 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
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