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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Jul-2023	/Isomerisation TS3_Iso	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-1123.38501213; Eh
	24-Jul-2023	/C-H_activation_SP TS4_SP	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1353.7710506; Eh
	24-Jul-2023	/C-H_activation Isomer_III+AcOH	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1352.55077562; Eh
	24-Jul-2023	/C-H_activation Isomer_II+AcOH	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1352.55870257; Eh
	24-Jul-2023	/C-H_activation Isomer_I+AcOH	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1352.56986593; Eh
	24-Jul-2023	/C-H_activation TS3	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-1352.52444369; Eh
	24-Jul-2023	/C-H_activation TS2	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-1352.51293984; Eh
	24-Jul-2023	/C-H_activation TS4	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-1352.51324728; Eh
	24-Jul-2023	/C-H_activation_SP Reactant_SP	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1353.8188984; Eh
	24-Jul-2023	/C-H_activation_SP Isomer_IV+AcOH_SP	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1353.8157744; Eh

Results 8611-8620 of 12869 (Search time: 0.007 seconds).