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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Apr-2026	/cycle/large_basis XAT	Jesus, Jover; Heras Domingo, Javier	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UB3LYP	GEN	-5613.1345559; Eh
	21-Apr-2026	/cycle/large_basis LSN	Jesus, Jover; Heras Domingo, Javier	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	GEN	-5613.1325333; Eh
	21-Apr-2026	/cycle/large_basis I1	Jesus, Jover; Heras Domingo, Javier	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	GEN	-4786.7406473; Eh
	21-Apr-2026	/cycle/large_basis I4	Jesus, Jover; Heras Domingo, Javier	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	GEN	-2520.432591; Eh
	20-Apr-2026	/L16/PTM/staggered Singlet	Jutglar Lozano, Kílian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UPBE1PBE	DEF2TZVP	-7471.10669427; Eh
	20-Apr-2026	/L14/PTM/staggered Singlet	Jutglar Lozano, Kílian	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UPBE1PBE	DEF2TZVP	-8156.60876129; Eh
	28-Apr-2026	/AB-DB Zabofloxacin 0 Zabofloxacin 0 qm_opt-freq	Vargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, Paolo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P)	-1410.47015604; Eh
	28-Apr-2026	/AB-DB Pradofloxacin 0 Pradofloxacin 0 qm_opt-freq	Vargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, Paolo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P)	-1357.37531618; Eh
	28-Apr-2026	/AB-DB Rifabutin +1 Rifabutin +1 qm_opt-freq	Vargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, Paolo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P)	-2837.21466037; Eh
	28-Apr-2026	/AB-DB Olaquindox 0 Olaquindox 0 qm_opt-freq	Vargiu, Attilio; Zgurskaya, Helen; Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia; Bosin, Andrea; Ruggerone, Paolo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P)	-930.189466965; Eh

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