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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Aug-2020	Mn_N-PCo3-Eooh-b3lyp-hs-pcmb-freq-forward_2e-1bb-freq-retry	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7791.34525498; Eh
	10-Aug-2020	Mn_N-PCo3-EoohIV-b3lyp-hs-pcmbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7791.17172686; Eh
	10-Aug-2020	MnIII_N-PCo3_fromSi-EohIV-b3lyp-hs-pcmbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7716.03947421; Eh
	10-Aug-2020	Mn_N-PCo3-Eo-b3lyp-ls-pcmbb-freq	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7715.54898232; Eh
	10-Aug-2020	Mn_N-PCo3-Eo-b3lyp-ls-pcmbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7715.54898232; Eh
	10-Aug-2020	Mn_N-PCo3-EoV-b3lyp-pcmbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7715.36689151; Eh
	10-Aug-2020	Mn_N-PCo3-EvacIII-b3lyp-hs-pcmbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7640.25557261; Eh
	10-Aug-2020	Mn_N-PCo3-Eoh-b3lyp-hs-pcm-disp-fbb-disp-fbb-freq-forward_4e-1bb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7716.21519487; Eh
	1-Jul-2019	/dispersion/Ni_17/Eooh dispersion_Ni-17-OOH	Craig, Michael	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	-	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D)	-
	1-Jul-2019	/dispersion/Ni_17/Eoh dispersion_Ni-17-OH-freq	Craig, Michael	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	UTPSSh	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-2381.2899926; Eh

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