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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Jul-2026	/AB-DB Cyclic-polypeptides - Bacitracin 0 Cyclic-polypeptides - Bacitracin 0 elec-pot	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	#B3LYP	6-31G(D,P)	-5110.0011373; Eh
	2-Jul-2026	/AB-DB Penicillins - Clometocillin -1 Penicillins - Clometocillin -1 opt-freq	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	B3LYP	6-31G(D,P)	-2462.41544613; Eh
	2-Jul-2026	/AB-DB Penicillins - Pivmecillinam +1 Penicillins - Pivmecillinam +1 opt-freq	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	B3LYP	6-31G(D,P)	-1759.20870070; Eh
	2-Jul-2026	/AB-DB Cephalosporins - Cefodizime -2 Cephalosporins - Cefodizime -2 opt-freq	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	B3LYP	6-31G(D,P)	-3221.05274993; Eh
	2-Jul-2026	/AB-DB Penicillins - Clometocillin -1 Penicillins - Clometocillin -1 elec-pot	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	#B3LYP	6-31G(D,P)	-2462.3211516; Eh
	2-Jul-2026	/AB-DB Cephalosporins - Cefodizime -2 Cephalosporins - Cefodizime -2 elec-pot	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	#B3LYP	6-31G(D,P)	-3220.8042345; Eh
	2-Jul-2026	/AB-DB Quinolones - Nemonoxacin 0 Quinolones - Nemonoxacin 0 opt-freq	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	B3LYP	6-31G(D,P)	-1242.33223378; Eh
	2-Jul-2026	/AB-DB Quinolones - Nemonoxacin 0 Quinolones - Nemonoxacin 0 elec-pot	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	#B3LYP	6-31G(D,P)	-1242.2036763; Eh
	2-Jul-2026	/AB-DB Cyclic-polypeptides - Bacitracin 0 Cyclic-polypeptides - Bacitracin 0 freq	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	xtb; 6.7.1; edcfbbe	Geometry optimization; Frequency calculation	GFN2-xTB	-	-312.232691942399; Eh
	2-Jul-2026	/AB-DB Efflux pumps inhibitors - MBX2931 +1 Efflux pumps inhibitors - MBX2931 +1 opt-freq	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	B3LYP	6-31G(D,P)	-2008.42546618; Eh

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