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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required30-Apr-2026/AB-DB Cefteram_pivoxil 0 Cefteram_pivoxil 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)-2670.28217907; Eh
Login required30-Apr-2026/AB-DB Quinolones - Ciprofloxacin -1 Quinolones - Ciprofloxacin -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)-1147.8327971; Eh
Login required30-Apr-2026/AB-DB Nitrofurans - Nitrovin 0 Nitrofurans - Nitrovin 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)-1320.2946797; Eh
Login required30-Apr-2026/AB-DB Streptogramins - Dalfopristin 0 Streptogramins - Dalfopristin 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)-2619.92176512; Eh
Login required30-Apr-2026/AB-DB Quinolones - Pipemidic_acid 0 Quinolones - Pipemidic_acid 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)-1043.0840039; Eh
Login required30-Apr-2026/AB-DB Penicillins - PenicillinV -1 Penicillins - PenicillinV -1 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)-1503.91896816; Eh
Login required30-Apr-2026/AB-DB Aminoglycosides - Arbekacin +4 Aminoglycosides - Arbekacin +4 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)-1947.46723402; Eh
Login required30-Apr-2026/AB-DB Phenicols - Thiamphenicol 0 Phenicols - Thiamphenicol 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)-2215.73956226; Eh
Login required30-Apr-2026/AB-DB Penicillins - Mezlocillin -1 Penicillins - Mezlocillin -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)-2486.6834895; Eh
Login required30-Apr-2026/AB-DB Cephalosporins - Cefpirome 0 Cephalosporins - Cefpirome 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)-2352.5045994; Eh
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