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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-May-2019	Ru-7-OH	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1784.98083269; Eh
	3-May-2019	Mn-10-OH	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1342.53579971; Eh
	3-May-2019	Fe-14-OH	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1117.52081891; Eh
	10-Aug-2020	Fe_N-AlCo3-EoohIV-b3lyp-ls-pcmbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7613.45008350; Eh
	10-Aug-2020	Fe_N-AlCo3-EoV-b3lyp-hs-pcmbb	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7537.67369557; Eh
	10-Aug-2020	Fe_N-AlCo3-EoV-b3lyp-hs-pcm_mul13b	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) 6-31G(D,P) GEN	-7537.67364069; Eh
	3-May-2019	Co-16-VAC	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1689.31086223; 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
	3-May-2019	bp86-Mn-12-doublewater	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UBP86	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1996.15384402; Eh

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