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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Aug-2020	Mn_N-SiCo3-Eoh-b3lyp-hs-pcmbb-freq	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7612.89645144; Eh
	10-Aug-2020	Mn_N-SiCo3-Eooh-b3lyp-hs-pcmbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7688.02684117; Eh
	10-Aug-2020	Mn_N-SiCo3-Eooh-b3lyp-hs-pcmbb-freq	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point TS	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7688.02684117; Eh
	10-Aug-2020	MnIII_N-SiCo3-Eoh-b3lyp-hs-pcmbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7612.73791025; Eh
	10-Aug-2020	Mn_N-SiCo3-Evac-b3lyp-hs-pcmbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7537.08812774; Eh
	10-Aug-2020	Mn_N-SiCo3-Eo-b3lyp-hs-pcmbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7612.22740804; Eh
	10-Aug-2020	Mn_N-SiCo3-Eoh-b3lyp-hs-pcmbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7612.89645144; Eh
	10-Aug-2020	Mn_N-SiCo3-Evac-b3lyp-hs-pcmbb-freq	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point TS	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7537.08812774; Eh
	10-Aug-2020	Fe_nnHS-PCo4-Eo-b3lyp-ls-pcmb-freq	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7734.99462620; Eh
	10-Aug-2020	Fe_nn-PCo4-Evac-b3lyp-hsall-pcmbb-freq	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7659.89524664; Eh

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