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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Feb-2023	H-Tyra(NO)_complex_(FeC50N7H50O5)_	Abdo, Amir	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	UB3LYP	GENECP	-2819.04262968; Eh
	26-Feb-2023	H-Tyra_(FeC50N6H50O4Cl)_	Abdo, Amir	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	UB3LYP	GENECP	-3149.33980667; Eh
	26-Feb-2023	TPP-Fe_(FeC44N4H28Cl)_	Abdo, Amir	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	UB3LYP	GENECP	-2496.79722934; Eh
	10-Aug-2020	Ru_N-AlCo3-Eoh-b3lyp-ls-pcmbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7508.90080084; Eh
	10-Aug-2020	Eo-Ru2_N-AlCo3-ls-pcmbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7508.26945532; Eh
	10-Aug-2020	Ru_N-AlCo3-Evac-b3lyp-hs-pcmbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7433.01794453; Eh
	10-Aug-2020	Ru_N-AlCo3-Evac-b3lyp-ls-pcmbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7433.04559240; Eh
	10-Aug-2020	Eooh_Ru2_N-Al-b3lyp-ls-pcmbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7584.04366763; Eh
	10-Aug-2020	Ru_N-AlCo3-Eoh-b3lyp-ls-pcmbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7508.78005621; Eh
	10-Aug-2020	Fe_N-AlCo3-Evac-b3lyp-hs-pcmbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7462.67548128; Eh

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