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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required30-Apr-2026/AB-DB Cephalosporins - Cefprozil 0 Cephalosporins - Cefprozil 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)-1635.92518873; Eh
Login required30-Apr-2026/AB-DB Cephalosporins - Cefmenoxime -1 Cephalosporins - Cefmenoxime -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)-2682.7419324; Eh
Login required30-Apr-2026/AB-DB Penicillins - PenicillinG -1 Penicillins - PenicillinG -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)-1428.6229754; Eh
Login required30-Apr-2026/AB-DB Cephalosporins - Cefazolin -1 Cephalosporins - Cefazolin -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)-2474.7864937; 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 Cephalosporins - Cefprozil 0 Cephalosporins - Cefprozil 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)-1635.809656; 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 Anthracyclines - Doxorubicin +1 Anthracyclines - Doxorubicin +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)-1929.07325357; Eh
Login required30-Apr-2026/AB-DB Streptogramins - Dalfopristin 0 Streptogramins - Dalfopristin 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)-2619.8786773; Eh
Login required30-Apr-2026/AB-DB Macrolides - Spiramycin +2 Macrolides - Spiramycin +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)-2846.72466331; Eh
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