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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 Quinolones - Enrofloxacin 0 Quinolones - Enrofloxacin 0 opt-freq	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	B3LYP	6-31G(D,P)	-1227.03840254; Eh
	2-Jul-2026	/AB-DB Quinolones - Fleroxacin 0 Quinolones - Fleroxacin 0 opt-freq	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	B3LYP	6-31G(D,P)	-1348.09561286; Eh
	2-Jul-2026	/AB-DB Detergents - Deoxycholate -1 Detergents - Deoxycholate -1 opt-freq	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	#B3LYP	6-31G(D,P)	-1239.14564371; Eh
	2-Jul-2026	/AB-DB Rifamycins - Rifampicin +1 Rifamycins - Rifampicin +1 elec-pot	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	#B3LYP	6-31G(D,P)	-2795.5994773; Eh
	2-Jul-2026	/AB-DB Quinolones - Enrofloxacin 0 Quinolones - Enrofloxacin 0 elec-pot	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	#B3LYP	6-31G(D,P)	-1226.9072876; Eh
	2-Jul-2026	/AB-DB Quinolones - Fleroxacin 0 Quinolones - Fleroxacin 0 elec-pot	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	#B3LYP	6-31G(D,P)	-1347.9635114; Eh
	2-Jul-2026	/AB-DB Detergents - Deoxycholate -1 Detergents - Deoxycholate -1 elec-pot	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	#B3LYP	6-31G(D,P)	-1239.0426902; Eh
	3-Jul-2026	/PFESA 9ClPF3ONS	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	-3061.68461140627096; -3061.70505229269247; -3051.43190701891399; Eh; Eh; Eh
	3-Jul-2026	/PFESA Nafion Byproduct 4	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	-2315.07066704120643; -2315.13161754834937; -2306.52634501243074; Eh; Eh; Eh
	3-Jul-2026	/PFESA Nafion Byproduct 2	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	-2439.57602589630733; -2439.60930382267543; -2430.60553105728013; Eh; Eh; Eh

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