1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Feb-2023/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-cis-P-cis_B3LYP_6-31plGd_chloroformSMD_frequenciesSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Single point MinimumRB3LYP6-31+G(D)-2996.51423961; Eh
thumbnail.jpeg21-Feb-2023/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-P-cis-P-cis_B3LYP_6-31plGd_chloroformSMD_frequenciesSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Single point MinimumRB3LYP6-31+G(D)-2996.52089417; Eh
thumbnail.jpeg21-Feb-2023/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Eq-o-P-cis-P-cis_B3LYP_6-31plGd_chloroformSMD_frequenciesSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Single point MinimumRB3LYP6-31+G(D)-2996.52073803; Eh
thumbnail.jpeg21-Feb-2023/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-trs-P-trs_B3LYP_6-31plGd_chloroformSMD_frequenciesSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Single point MinimumRB3LYP6-31+G(D)-2996.54463702; Eh
thumbnail.jpeg21-Feb-2023/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-P-trs-P-trs_B3LYP_6-31plGd_chloroformSMD_frequenciesSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Single point MinimumRB3LYP6-31+G(D)-2996.54084496; Eh
thumbnail.jpeg21-Feb-2023/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-trs-M-trs_B3LYP_6-31plGd_chloroformSMD_frequenciesSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Single point MinimumRB3LYP6-31+G(D)-2996.54795818; Eh
thumbnail.jpeg21-Feb-2023/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-trs-P-cis_B3LYP_6-31plGd_chloroformSMD_frequenciesSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Single point MinimumRB3LYP6-31+G(D)-2996.54059433; Eh
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