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PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpeg/B3LYP_6-31+Gd_NMR/encapsulated_chloroform Ax-i-M-trs-M-trs-CHCl3t_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-4415.8381524; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_NMR/encapsulated_chloroform Ax-i-M-trs-P-trs-CHCl3t-to-M-trs_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-4415.8349252; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_NMR/encapsulated_chloroform Ax-i-M-trs-P-trs-CHCl3t-to-P-trs_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-4415.8327295; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_NMR/encapsulated_chloroform Ax-i-P-trs-P-trs-CHCl3t_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-4415.828423; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_NMR/no_guest Amorphous-example_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.5321212; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_NMR/no_guest Ax-i-M-cis-M-cis_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.5097339; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_NMR/no_guest Ax-i-M-cis-P-cis_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.5142396; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_NMR/no_guest Ax-i-M-trs-M-trs_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.5479582; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_NMR/no_guest Ax-i-M-trs-P-cis_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.5405943; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_NMR/no_guest Ax-i-M-trs-P-trs_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.544637; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_NMR/no_guest Ax-i-P-cis-P-cis_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.5208942; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_NMR/no_guest Ax-i-P-trs-M-cis_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.5352645; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_NMR/no_guest Ax-i-P-trs-P-trs_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.540845; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_NMR/no_guest Distorted-Ax-i-P-cis-P-cis_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.5204377; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_NMR/no_guest Eq-i-M-cis-M-cis_eqax_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.5182202; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_NMR/no_guest Eq-i-P-trs-P-trs_eqax_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.5224132; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_NMR/no_guest Eq-o-M-cis-M-cis_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.5192525; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_NMR/no_guest Eq-o-M-cis-M-cis_eqax_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.5245974; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_NMR/no_guest Eq-o-M-cis-P-cis_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.5198536; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_NMR/no_guest Eq-o-M-cis-P-cis_eqax_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.522674; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_NMR/no_guest Eq-o-P-cis-P-cis_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.520738; Eh
thumbnail.jpeg/B3LYP_6-31+Gd_NMR/no_guest Eq-o-P-cis-P-cis_eqax_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02RB3LYP6-31+G(D)-2996.5238042; Eh
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
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