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Collection hits:

Collection Name
Computational_PFAS_Data

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Jul-2026	/PFSA PFOS	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	-2626.16017044144974; -2626.16695220169004; -2616.50673609878413; Eh; Eh; Eh
	3-Jul-2026	/PFSA PFBS	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	-1674.97193857993670; -1674.98170576458915; -1669.14442575498470; Eh; Eh; Eh
	3-Jul-2026	/PFASA N-TAmP-FHxSA (Protonated)	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	-2422.65639713667315; -2422.66533522752752; -2413.16362808611484; Eh; Eh; Eh
	3-Jul-2026	/PFASA EtFOSE	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	-2838.54189955609945; -2838.58385711063193; -2827.60332498692333; Eh; Eh; Eh
	3-Jul-2026	/PFASA FDSA	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	-3081.83002488636885; -3081.83717366356268; -3070.29686796630176; Eh; Eh; Eh
	3-Jul-2026	/NTA/DFT_OptFreq Compound 3	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)	-2202.26795969; Eh
	3-Jul-2026	/NTA/DFT_OptFreq Compound 1	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)	-1889.15450500; Eh
	3-Jul-2026	/NTA/DFT_OptFreq Compound 2	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)	-1889.15139058; Eh
	3-Jul-2026	/NTA/DFT_OptFreq Compound 4	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)	-1988.42043413; Eh

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