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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Aug-2020	Cr_N-AlCo3-EoohIV-b3lyp-hs-pcm_restartbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7576.40465713; Eh
	3-May-2019	b3lyp-Mn-12-doublewater	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1996.00402273; Eh
	10-Aug-2020	Ni_N-PCo3-Eooh-b3lyp-ls-pcmbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7856.63374354; Eh
	10-Aug-2020	GeCo4-Eooh-b3lyp-ls-pcmb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-11299.4347877; Eh
	10-Aug-2020	Ni_N-PCo3-Eoh-b3lyp-ls-pcmbb-freq	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point TS	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7781.50034644; Eh
	3-May-2019	b3lyp-Mn-12-doublewaterminuselectron	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1995.73921667; Eh
	10-Aug-2020	Ni_N-PCo3-Eoh-b3lyp-ls-pcmbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7781.50034645; Eh
	10-Aug-2020	Ni_N-PCo3-Eo-b3lyp-ls-pcmbb-freq	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point TS	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7780.82323235; Eh
	10-Aug-2020	Ni_N-PCo3-Evac-b3lyp-hs-pcmbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7705.74379469; Eh
	10-Aug-2020	Ni_N-PCo3-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	-7705.74379469; Eh

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