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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Jul-2026	/PFESA Nafion Byproduct 6	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	-2126.55287468730739; -2126.56732037452457; -2118.84405343818526; Eh; Eh; Eh
	3-Jul-2026	/PFSA 8ClPFOS	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	-2986.42612727346977; -2986.45987945524212; -2976.51182377143869; Eh; Eh; Eh
	3-Jul-2026	/PFECA EVE Acid	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	-1903.78976048193545; -1903.80543640547421; -1895.91993429313970; Eh; Eh; Eh
	3-Jul-2026	/PFSA PFECHS	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	-2426.44180633164569; -2426.45142708801814; -2417.52891852466973; Eh; Eh; Eh
	3-Jul-2026	/PFECA PFO4DA	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	-1778.42772689618937; -1778.44231912403802; -1771.09030795672834; Eh; Eh; Eh
	3-Jul-2026	/PFESA PFEESA	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	-1750.19786553530867; -1750.22332131258963; -1744.06200705480774; Eh; Eh; Eh
	3-Jul-2026	/NTA/DFT_OptFreq Compound 7	Armentrout, Peter; Ieritano, Christian; Dodds, James; Hopkins, Scott; Baker, Erin; Fry, Allison	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	b3lyp; nosymm	6-311+G(D,P)	-2577.44112728; Eh
	3-Jul-2026	/NTA/CCSDT Compound 3	Armentrout, Peter; Ieritano, Christian; Dodds, James; Hopkins, Scott; Baker, Erin; Fry, Allison	Orca; 6.1.0; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVPP; def2-TZVP/C	-2193.73769251864587; Eh
	3-Jul-2026	/NTA/CCSDT Compound 2	Armentrout, Peter; Ieritano, Christian; Dodds, James; Hopkins, Scott; Baker, Erin; Fry, Allison	Orca; 6.1.0; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVPP; def2-TZVP/C	-1881.98193321886583; Eh
	3-Jul-2026	/NTA/CCSDT Compound 7	Armentrout, Peter; Ieritano, Christian; Dodds, James; Hopkins, Scott; Baker, Erin; Fry, Allison	Orca; 6.1.0; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVPP; def2-TZVP/C	-2567.28285769729519; Eh

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