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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jun-2025	Bioallethrin_CONF212_water	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-965.7026043; Eh
	29-Jun-2025	Bioallethrin_CONF205_water	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-965.7026041; Eh
	29-Jun-2025	Bioallethrin_CONF204_water	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-965.7026044; Eh
	24-Jul-2025	/PFPeS/Pathway_VI/Intermediate Pathway_VI_Intermediate	Lemmens, Shannon	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-1912.77384443741516; Eh
	24-Jul-2025	/PFPeS/Pathway_VI/Product Pathway_VI_Product	Lemmens, Shannon	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-1912.67453686673844; Eh
	24-Jul-2025	/PFPeS/Pathway_VI/Reactant Pathway_VI_Reactant	Lemmens, Shannon	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-1912.76812917862412; Eh
	24-Jul-2025	/PFPeS/Pathway_VI/TS1 Pathway_VI_TS1	Lemmens, Shannon	Orca; 6.0.0; RELEASE	Geometry optimization TS	DFT	def2-TZVPP; def2/J	-1912.58559171635511; Eh
	24-Jul-2025	/PFPeS/Pathway_VI/TS2 Pathway_VI_TS2	Lemmens, Shannon	Orca; 6.0.0; RELEASE	Geometry optimization TS	DFT	def2-TZVPP; def2/J	-1912.54657894602315; Eh
	24-Jul-2025	/PFPeS/Pathway_II/Product Pathway_II_Product_CCSDT	Lemmens, Shannon	Orca; 6.0.0; RELEASE	Single point	DLPNO-CCSD(T); HFTyp; UHF	def2-TZVPP; def2-TZVPP/C	-1905.98390776467386; Eh
	29-Jun-2025	Bioallethrin_S_CONF249_water	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-965.7026042; Eh

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