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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Jul-2026	/PFCA PFDoA (Decarboxylated)	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	-2715.63532903137138; -2715.64055389703071; -2704.72212273029527; Eh; Eh; Eh
	3-Jul-2026	/PFCA PFDA (Deprotonated)	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	-2428.66617492235810; -2428.67877663335548; -2418.80142932289255; Eh; Eh; Eh
	3-Jul-2026	/FT 4:2 FTS	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	-1753.57145264098176; -1753.59536101114486; -1747.26107859809485; Eh; Eh; Eh
	3-Jul-2026	/PFCA PFDA (Decarboxylated)	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	-2240.04175490593525; -2240.04884477802307; -2231.04247217580087; Eh; Eh; Eh
	2-Jul-2026	/AB-DB Beta-lactamase inhibitors - WCK-4234 -1 Beta-lactamase inhibitors - WCK-4234 -1 elec-pot	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	#B3LYP	6-31G(D,P)	-1210.0816064; Eh
	2-Jul-2026	/AB-DB Efflux pumps inhibitors - MBX3135 0 Efflux pumps inhibitors - MBX3135 0 opt-freq	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	#B3LYP	6-31G(D,P)	-1930.38311566; Eh
	2-Jul-2026	/AB-DB Sulphonamides - Sulfaisodimidine -1 Sulphonamides - Sulfaisodimidine -1 opt-freq	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	B3LYP	6-31G(D,P)	-1232.87478889; Eh
	2-Jul-2026	/AB-DB Penicillins - Dicloxacillin -1 Penicillins - Dicloxacillin -1 opt-freq	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	#B3LYP	6-31G(D,P)	-2592.75420928; Eh
	2-Jul-2026	/AB-DB Oxazolidinones - Sutezolid 0 Oxazolidinones - Sutezolid 0 opt-freq	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	#B3LYP	6-31G(D,P)	-1509.78137354; Eh
	2-Jul-2026	/AB-DB Penicillins - Dicloxacillin -1 Penicillins - Dicloxacillin -1 elec-pot	Hospital Gasch, Adam; Malloci, Giuliano; Gervasoni, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	#B3LYP	6-31G(D,P)	-2592.6587296; Eh

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