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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required30-Apr-2026/AB-DB Phenicols - Azidamfenicol 0 Phenicols - Azidamfenicol 0 qm_opt-freqVargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, PaoloGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P)-1076.74752577; Eh
Login required30-Apr-2026/AB-DB Aminoglycosides - Apramycin +4 Aminoglycosides - Apramycin +4 qm_elec-potVargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, PaoloGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-31G(D,P)-1927.2622089; Eh
Login required30-Apr-2026/AB-DB Cephalosporins - Cefalonium 0 Cephalosporins - Cefalonium 0 qm_elec-potVargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, PaoloGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-31G(D,P)-2164.4355381; Eh
Login required30-Apr-2026/AB-DB Macrolides - Telithromycin +1 Macrolides - Telithromycin +1 qm_elec-potVargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, PaoloGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-31G(D,P)-2704.1746093; Eh
Login required30-Apr-2026/AB-DB Sulphonamides - Sulfathiazole 0 Sulphonamides - Sulfathiazole 0 qm_elec-potVargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, PaoloGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-31G(D,P)-1459.3925045; Eh
Login required30-Apr-2026/AB-DB Sulphonamides - Sulfaphenazole -1 Sulphonamides - Sulfaphenazole -1 qm_elec-potVargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, PaoloGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-31G(D,P)-1347.0569897; Eh
Login required30-Apr-2026/AB-DB Aminocoumarins - Ribostamycin +4 Aminocoumarins - Ribostamycin +4 qm_elec-potVargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, PaoloGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-31G(D,P)-1640.5032068; Eh
Login required30-Apr-2026/AB-DB Macrolides - Azithromycin +2 Macrolides - Azithromycin +2 qm_opt-freqVargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, PaoloGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P)-2504.58295542; Eh
Login required30-Apr-2026/AB-DB Phenicols - Florfenicol 0 Phenicols - Florfenicol 0 qm_opt-freqVargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, PaoloGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P)-2239.75240756; Eh
Login required30-Apr-2026/AB-DB Cephalosporins - Ceftizoxime -1 Cephalosporins - Ceftizoxime -1 qm_elec-potVargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, PaoloGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-31G(D,P)-1948.842208; Eh
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