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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-Jul-2026/AB-DB Monobactams - Carumonam -2 Monobactams - Carumonam -2 elec-potHospital Gasch, Adam; Malloci, Giuliano; Gervasoni, SilviaGaussian; 16; ES64L-G16RevA.03Single point Structure#B3LYP6-31G(D,P)-2341.6149934; Eh
thumbnail.jpeg2-Jul-2026/AB-DB Macrolides - Spiramycin +2 Macrolides - Spiramycin +2 elec-potHospital Gasch, Adam; Malloci, Giuliano; Gervasoni, SilviaGaussian; 16; ES64L-G16RevA.03Single point Structure#B3LYP6-31G(D,P)-2846.526171; Eh
thumbnail.jpeg2-Jul-2026/AB-DB Lipo-glyco-peptides - Oritavancin +2 Lipo-glyco-peptides - Oritavancin +2 elec-potHospital Gasch, Adam; Malloci, Giuliano; Gervasoni, SilviaGaussian; 16; ES64L-G16RevA.03Single point Structure#B3LYP6-31G(D,P)-7220.1499491; Eh
thumbnail.jpeg2-Jul-2026/AB-DB Cephalosporins - Cefteram pivoxil 0 Cephalosporins - Cefteram pivoxil 0 opt-freqHospital Gasch, Adam; Malloci, Giuliano; Gervasoni, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumB3LYP6-31G(D,P)-2670.28217907; Eh
thumbnail.jpeg2-Jul-2026/AB-DB Penicillins - Metampicillin -1 Penicillins - Metampicillin -1 opt-freqHospital Gasch, Adam; Malloci, Giuliano; Gervasoni, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumB3LYP6-31G(D,P)-1522.14325068; Eh
thumbnail.jpeg2-Jul-2026/AB-DB Sulphonamides - Sulfaperin -1 Sulphonamides - Sulfaperin -1 opt-freqHospital Gasch, Adam; Malloci, Giuliano; Gervasoni, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumB3LYP6-31G(D,P)-1193.54310273; Eh
thumbnail.jpeg2-Jul-2026/AB-DB Penicillins - Metampicillin -1 Penicillins - Metampicillin -1 elec-potHospital Gasch, Adam; Malloci, Giuliano; Gervasoni, SilviaGaussian; 16; ES64L-G16RevA.03Single point Structure#B3LYP6-31G(D,P)-1522.0447134; Eh
thumbnail.jpeg2-Jul-2026/AB-DB Sulphonamides - Sulfaperin -1 Sulphonamides - Sulfaperin -1 elec-potHospital Gasch, Adam; Malloci, Giuliano; Gervasoni, SilviaGaussian; 16; ES64L-G16RevA.03Single point Structure#B3LYP6-31G(D,P)-1193.4414335; Eh
thumbnail.jpeg2-Jul-2026/AB-DB Macrolides - Fidaxomicin 0 Macrolides - Fidaxomicin 0 elec-potHospital Gasch, Adam; Malloci, Giuliano; Gervasoni, SilviaGaussian; 16; ES64L-G16RevA.03Single point Structure#B3LYP6-31G(D,P)-4300.4562312; Eh
thumbnail.jpeg2-Jul-2026/AB-DB Lipo-glyco-peptides - Oritavancin +2 Lipo-glyco-peptides - Oritavancin +2 freqHospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silviaxtb; 6.7.1; edcfbbeGeometry optimization; Frequency calculationGFN2-xTB--382.673815154269; Eh
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