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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Jul-2025	/PFPeS/Pathway_II/Intermediate Pathway_II_Intermediate_CCSDT	Lemmens, Shannon	Orca; 6.0.0; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVPP; def2-TZVPP/C	-1905.88972066162842; Eh
	29-Jun-2025	Bioallethrin_S_CONF229_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
	24-Jul-2025	/PFPeS/Pathway_II/TS2 Pathway_II_TS2_CCSDT	Lemmens, Shannon	Orca; 6.0.0; RELEASE	Single point	DLPNO-CCSD(T); HFTyp; UHF	def2-TZVPP; def2-TZVPP/C	-1905.82294004950336; Eh
	24-Jul-2025	/PFPeS/Pathway_II/TS1 Pathway_II_TS1_CCSDT	Lemmens, Shannon	Orca; 6.0.0; RELEASE	Single point	DLPNO-CCSD(T); HFTyp; UHF	def2-TZVPP; def2-TZVPP/C	-1905.69167717226674; Eh
	24-Jul-2025	/PFPeS/Pathway_III/Intermediate Pathway_III_Intermediate	Lemmens, Shannon	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-1912.77384443741516; Eh
	24-Jul-2025	/PFPeS/Pathway_III/Reactant Pathway_III_Reactant	Lemmens, Shannon	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-1912.76812917862412; Eh
	24-Jul-2025	/PFPeS/Pathway_III/TS1 Pathway_III_TS1	Lemmens, Shannon	Orca; 6.0.0; RELEASE	Geometry optimization TS	DFT	def2-TZVPP; def2/J	-1912.58559171635511; Eh
	29-Jun-2025	Cycloprothrin_CONF11_octanol	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-2280.0048297; Eh
	29-Jun-2025	Cycloprothrin_CONF14_octanol	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-2280.0058063; Eh
	29-Jun-2025	Cycloprothrin_CONF2_octanol	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-2280.0058058; Eh

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