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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_S_CONF249_octanol	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-965.7123093; Eh
	24-Jul-2025	/PFPeS/Pathway_III/TS2 Pathway_III_TS2_CCSDT	Lemmens, Shannon	Orca; 6.0.0; RELEASE	Single point	DLPNO-CCSD(T); HFTyp; UHF	def2-TZVPP; def2-TZVPP/C	-1905.80629811671452; Eh
	24-Jul-2025	/PFPeS/Pathway_III/TS1 Pathway_III_TS1_CCSDT	Lemmens, Shannon	Orca; 6.0.0; RELEASE	Single point	DLPNO-CCSD(T); HFTyp; UHF	def2-TZVPP; def2-TZVPP/C	-1905.67291195186863; Eh
	24-Jul-2025	/PFPeS/Pathway_IV/Reactant Pathway_IV_Reactant	Lemmens, Shannon	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	def2-TZVPP; def2/J	-1912.76812917862412; Eh
	24-Jul-2025	/PFPeS/Pathway_IV/TS1 Pathway_IV_TS1	Lemmens, Shannon	Orca; 6.0.0; RELEASE	Geometry optimization TS	DFT	def2-TZVPP; def2/J	-1912.58559171635511; Eh
	24-Jul-2025	/PFPeS/Pathway_EGF/Intermediate PathwayEGF_Intermediate_CCSDT	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVPP; def2-TZVPP/C	-1905.98323979488350; Eh
	29-Jun-2025	Cycloprothrin_CONF25_gas	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-2279.9767837; Eh
	29-Jun-2025	Cycloprothrin_CONF11_gas	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-2279.9771827; Eh
	29-Jun-2025	Cycloprothrin_CONF2_gas	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-2279.9786897; Eh
	24-Jul-2025	/PFPeS/Pathway_EGF/Reactant PathwayEGF_Reactant_CCSDT	Lemmens, Shannon	Orca; 6.0.1; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVPP; def2-TZVPP/C	-1905.97778630309813; Eh

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