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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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
	10-Aug-2020	Fe_N-AlCo3-Evac3-b3lyp-hs-pcmbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7462.55978340; Eh
	10-Aug-2020	Fe_N-AlCo3-EohIV-b3lyp-ls-pcm_fromSibb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7538.35481434; Eh
	10-Aug-2020	GeCo4-Eoh-b3lyp-ls-pcmbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-11224.2975612; Eh
	10-Aug-2020	GeCo4-Eo-b3lyp-ls-pcmb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-11223.6237092; Eh
	10-Aug-2020	GeCo4-Eoh-b3lyp-ls-pcmbb-freq	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-11224.2975612; Eh
	10-Aug-2020	Fe_N-AlCo3-Evac-b3lyp-hs-pcmbb-freq	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7462.67548128; Eh
	10-Aug-2020	Fe_N-AlCo3-EohIV-b3lyp-hs-pcmbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7538.34159228; Eh

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