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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Sep-2020	Na-I1	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UwB97XD	6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-1343.14374260; Eh
	5-May-2023	/BrF NaCoHMDS-prod-tBrF-dispbbfbb	Mu, Manting	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2509.09019372; Eh
	5-May-2023	/BrF CoNa2-prod-BrF2	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2754.71848942; Eh
	19-Mar-2021	Fe2-P	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-3594.32416566; Eh
	19-Mar-2021	Fe2-R	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-3739.98626521; Eh
	19-Mar-2021	Fe-R	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-1869.96176560; Eh
	19-Mar-2021	Fe2-TS	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-4468.14096521; Eh
	19-Mar-2021	NaFe-Dioxane_TS1	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-3941.37975262; Eh
	19-Mar-2021	NaFe-Dioxane_TS2	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-3941.37542865; Eh
	19-Mar-2021	NaFe-Dioxane_TS3	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-3941.37399400; Eh

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