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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 Sulphonamides - Sulfametomidine -1 Sulphonamides - Sulfametomidine -1 opt-freq	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	B3LYP	6-31G(D,P)	-1308.08897885; Eh
	2-Jul-2026	/AB-DB Sulphonamides - Sulfametomidine -1 Sulphonamides - Sulfametomidine -1 elec-pot	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	#B3LYP	6-31G(D,P)	-1307.9911555; Eh
	2-Jul-2026	/AB-DB Rifamycins - Rifabutin +1 Rifamycins - Rifabutin +1 opt-freq	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	B3LYP	6-31G(D,P)	-2837.21466037; Eh
	2-Jul-2026	/AB-DB Macrolides - Tilmicosin +2 Macrolides - Tilmicosin +2 opt-freq	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	B3LYP	6-31G(D,P)	-2889.39659569; Eh
	2-Jul-2026	/AB-DB Nitroimidazole - Ornidazole 0 Nitroimidazole - Ornidazole 0 elec-pot	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	#B3LYP	6-31G(D,P)	-1122.8003551; Eh
	2-Jul-2026	/AB-DB Rifamycins - Rifabutin +1 Rifamycins - Rifabutin +1 elec-pot	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	#B3LYP	6-31G(D,P)	-2837.1285282; Eh
	2-Jul-2026	/AB-DB Macrolides - Tilmicosin +2 Macrolides - Tilmicosin +2 elec-pot	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	#B3LYP	6-31G(D,P)	-2889.162326; Eh
	3-Jul-2026	/PFSA PFHxS	Armentrout, Peter; Ieritano, Christian; Dodds, James; Hopkins, Scott; Baker, Erin; Fry, Allison	Orca; 6.1.0; RELEASE	Geometry optimization; Single point Minimum; Single point	DFT	def2-TZVPPD; def2/J	-2150.56376604812658; -2150.57432442463823; -2142.82561325991173; Eh; Eh; Eh
	3-Jul-2026	/PFSA PFPeS	Armentrout, Peter; Ieritano, Christian; Dodds, James; Hopkins, Scott; Baker, Erin; Fry, Allison	Orca; 6.1.0; RELEASE	Geometry optimization; Single point Minimum; Single point	DFT	def2-TZVPPD; def2/J	-1912.76815415108490; -1912.77819612944336; -1905.98522463064046; Eh; Eh; Eh
	3-Jul-2026	/PFSA PFHpS	Armentrout, Peter; Ieritano, Christian; Dodds, James; Hopkins, Scott; Baker, Erin; Fry, Allison	Orca; 6.1.0; RELEASE	Geometry optimization; Single point Minimum; Single point	DFT	def2-TZVPPD; def2/J	-2388.35946010777207; -2388.37045482765734; -2379.66603263725210; Eh; Eh; Eh

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