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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Jul-2026	/NTA/DFT_OptFreq Compound 5	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)	-2226.27447455; Eh
	3-Jul-2026	/NTA/DFT_OptFreq Compound 6	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)	-2464.12999812; Eh
	3-Jul-2026	/PFCA 9ClPFNA (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	-2551.17091729128060; -2551.18104103971609; -2541.97369787657635; Eh; Eh; Eh
	3-Jul-2026	/PFCA P5MHpA (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	-1764.44910614365176; -1764.45616210470621; -1757.35955708593337; Eh; Eh; Eh
	3-Jul-2026	/PFCA P3MHpA (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	-1764.45812053854661; -1764.46281894481081; -1757.36976958525111; Eh; Eh; Eh
	3-Jul-2026	/PFCA PFHxA (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	-1288.85654181442737; -1288.86326087999032; -1283.67946673348547; Eh; Eh; Eh
	3-Jul-2026	/PFCA PFHpA (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	-1526.65465770252877; -1526.66031192091327; -1520.52125471055979; Eh; Eh; Eh
	3-Jul-2026	/PFCA PFNA (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	-2190.87380690601458; -2190.88432465241704; -2181.96346873564198; Eh; Eh; Eh
	3-Jul-2026	/PFCA PFPeA (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	-1051.05750497487043; -1051.06689638305284; -1046.83966883388075; Eh; Eh; Eh
	3-Jul-2026	/PFCA PFOA (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	-1764.44877500008033; -1764.45574440119344; -1757.36056632838699; Eh; Eh; Eh

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