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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 PFNA (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	-2002.24616252122178; -2002.25277469251250; -1994.20215413225515; Eh; Eh; Eh
	3-Jul-2026	/PFP 6:6 PFPi	Armentrout, Peter; Ieritano, Christian; Dodds, James; Hopkins, Scott; Baker, Erin; Fry, Allison	Orca; 6.1.1; RELEASE	Geometry optimization; Geometry optimization Minimum; Single point	DFT	def2-TZVPPD; def2/J	-3545.22317834945443; -3545.23550634643152; -3531.76549466661345; Eh; Eh; Eh
	3-Jul-2026	/PFP 6:8 PFPi	Armentrout, Peter; Ieritano, Christian; Dodds, James; Hopkins, Scott; Baker, Erin; Fry, Allison	Orca; 6.1.1; RELEASE	Geometry optimization; Geometry optimization Minimum; Single point	DFT	def2-TZVPPD; def2/J	-4020.81376262466074; -4020.82858155793065; -4005.44806616890946; Eh; Eh; Eh
	3-Jul-2026	/PFP 8:8 PFPi	Armentrout, Peter; Ieritano, Christian; Dodds, James; Hopkins, Scott; Baker, Erin; Fry, Allison	Orca; 6.1.1; RELEASE	Geometry optimization; Geometry optimization Minimum; Single point	DFT	def2-TZVPPD; def2/J	-4496.40547847880589; -4496.41956172494247; -4479.12685420457274; Eh; Eh; Eh
	3-Jul-2026	/NTA/DFT_OptFreq Compound 8	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)	-2652.69700971; Eh
	3-Jul-2026	/NTA/DFT_OptFreq Compound 9	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)	-2628.75707115; Eh
	3-Jul-2026	/NTA/DFT_OptFreq Compound 10	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)	-3417.58803395; Eh
	3-Jul-2026	/NTA/DFT_OptFreq Compound 11	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)	-2742.06543949; Eh

Results 403431-403438 of 403438 (Search time: 0.206 seconds).