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PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpeg/B3LYP_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-M-trs-2CHCl3t-anti_B3LYP_6-31plGd_chloroformSMD_optimSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-5835.10920585; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-M-trs-CHCl3t_B3LYP_6-31plGd_chloroformSMD_optimisatioSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-4415.83815245; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-P-cis-CHCl3t-to-M-trs_B3LYP_6-31plGd_chloroformSMD_opSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-4415.81894632; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-P-cis-CHCl3t-to-P-cis_B3LYP_6-31plGd_chloroformSMD_opSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-4415.82251618; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-P-trs-CHCl3t-to-M-trs_B3LYP_6-31plGd_chloroformSMD_opSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-4415.83492517; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-P-trs-CHCl3t-to-P-trs_B3LYP_6-31plGd_chloroformSMD_opSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-4415.83272953; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-P-trs-M-cis-CHCl3t-to-M-cis_B3LYP_6-31plGd_chloroformSMD_opSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-4415.80330775; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-P-trs-M-cis-CHCl3t-to-P-trs_B3LYP_6-31plGd_chloroformSMD_opSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-4415.80035076; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-P-trs-P-trs-CHCl3t_B3LYP_6-31plGd_chloroformSMD_optimisatioSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-4415.82842295; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Eq-i-P-trs-P-trs-eqax-CHCl3t_B3LYP_6-31plGd_chloroformSMD_optimiSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-4415.80585052; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Eq-o-P-cis-P-cis-CHCl3t_B3LYP_6-31plGd_chloroformSMD_optimisatioSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-4415.77279178; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Amorphous-example_B3LYP_6-31plGd_chloroformSMD_optimisation_freqSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.53212120; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-cis-M-cis_B3LYP_6-31plGd_chloroformSMD_optimisationSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.50973392; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-cis-P-cis_B3LYP_6-31plGd_chloroformSMD_optimisationSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.51423961; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-trs-M-trs_B3LYP_6-31plGd_chloroformSMD_optimisationSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.54795818; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-trs-P-cis_B3LYP_6-31plGd_chloroformSMD_optimisationSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.54059433; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-trs-P-trs_B3LYP_6-31plGd_chloroformSMD_optimisationSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.54463702; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-P-cis-P-cis_B3LYP_6-31plGd_chloroformSMD_optimisationSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.52089417; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-P-trs-M-cis_B3LYP_6-31plGd_chloroformSMD_optimisationSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.53526446; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-P-trs-P-trs_B3LYP_6-31plGd_chloroformSMD_optimisationSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.54084496; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Distorted-Ax-i-P-cis-P-cis_B3LYP_6-31plGd_chloroformSMD_optimisaSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.52043766; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Eq-i-M-cis-M-cis_eqax_B3LYP_6-31plGd_chloroformSMD_optimisation_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.51822019; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Eq-i-P-trs-P-trs_eqax_B3LYP_6-31plGd_chloroformSMD_optimisation_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.52241322; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Eq-o-M-cis-M-cis_B3LYP_6-31plGd_chloroformSMD_optimisationSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.51925247; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Eq-o-M-cis-M-cis_eqax_B3LYP_6-31plGd_chloroformSMD_optimisationSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.52459738; Eh
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