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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jun-2025	Cyfluthrin_CONF39_water	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-2150.3170188; Eh
	29-Jun-2025	Cyfluthrin_CONF22_water	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-2150.3189417; Eh
	24-Jul-2025	/PFPS/PathwayACD/Intermediate PathwayACD_Intermediate	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-1437.14993759581989; Eh
	24-Jul-2025	/PFPS/PathwayACD/Reactant PathwayACD_Reactant	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-1437.01449723112273; Eh
	24-Jul-2025	/PFPS/PathwayACD/TS1 PathwayACD_TS1	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Geometry optimization TS	DFT	def2-TZVPP; def2/J	-1437.06367954096527; Eh
	2-Sep-2025	/125 125_2COOMe_add1	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-851.6679239; Eh
	2-Sep-2025	/125 125_2COOMe_add2	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-851.6741061; Eh
	2-Sep-2025	/124 124_tBuI_add2	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-733.6321555; Eh
	2-Sep-2025	/124 124_tBuI_add1	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP DEF2TZVPP	-733.5828975; Eh
	2-Sep-2025	/125 125_2COOMe_TS	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization TS	UwB97XD	DEF2SVP DEF2TZVPP	-851.6634758; Eh

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