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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required30-Apr-2026/AB-DB Virginiamycin 0 Virginiamycin 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)-2803.7064204; Eh
Login required30-Apr-2026/AB-DB Aminocoumarins - Chlorobiocin -1 Aminocoumarins - Chlorobiocin -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)-2752.78524321; Eh
Login required30-Apr-2026/AB-DB Tetracyclines - Meclocycline 0 Tetracyclines - Meclocycline 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)-2022.49261978; Eh
Login required30-Apr-2026/AB-DB Cephalosporins - Cephalotin -1 Cephalosporins - Cephalotin -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)-1976.13057535; Eh
Login required30-Apr-2026/AB-DB Cephalosporins - Cefpodoxime -1 Cephalosporins - Cefpodoxime -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)-2102.6989532; Eh
Login required30-Apr-2026/AB-DB Aminoglycosides - Hygrovetine +3 Aminoglycosides - Hygrovetine +3 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)-1927.5027571; 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
Login required30-Apr-2026/AB-DB DHFR inhibitors - Epiroprim 0 DHFR inhibitors - Epiroprim 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)-1162.1179681; Eh
Login required30-Apr-2026/AB-DB Carbapenems - Ertapenem -1 Carbapenems - Ertapenem -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)-1941.98042657; Eh
Login required30-Apr-2026/AB-DB Cephalosporins - Loracarbef 0 Cephalosporins - Loracarbef 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)-1544.5811457; Eh
Results 396021-396030 of 397032 (Search time: 0.26 seconds).