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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required30-Apr-2026/AB-DB Oxazolidinones - Linezolid 0 Oxazolidinones - Linezolid 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)-1186.7788821; Eh
Login required30-Apr-2026/AB-DB Penicillins - PenicillinG -1 Penicillins - PenicillinG -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)-1428.71609681; Eh
Login required30-Apr-2026/AB-DB Aminoglycosides - Hygrovetine +2 Aminoglycosides - Hygrovetine +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)-1927.50046632; Eh
Login required30-Apr-2026/AB-DB Aminoglycosides - Sisomicin +4 Aminoglycosides - Sisomicin +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)-1548.46256873; Eh
Login required30-Apr-2026/AB-DB Carbapenems - Panipenem 0 Carbapenems - Panipenem 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)-1447.59966168; Eh
Login required30-Apr-2026/AB-DB Aminoglycosides - Hygrovetine +2 Aminoglycosides - Hygrovetine +2 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)-1927.2776138; Eh
Login required30-Apr-2026/AB-DB Aminoglycosides - Sisomicin +4 Aminoglycosides - Sisomicin +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)-1547.7006396; Eh
Login required30-Apr-2026/AB-DB Penicillins - Hetacillin -1 Penicillins - Hetacillin -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)-1600.6882264; Eh
Login required30-Apr-2026/AB-DB Nitrofurans - Nifurtimox 0 Nitrofurans - Nifurtimox 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)-1327.248126; Eh
Login required30-Apr-2026/AB-DB Carbapenems - Panipenem 0 Carbapenems - Panipenem 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)-1447.5213785; Eh
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