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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
10-Mar-2021	/NEUTRAL 2c2pin-H	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-1092.6500133; Eh
18-Jul-2021	Intermediate_666_2a_	Moreno Vicente, Antonio	ADF; 2018	Geometry optimization	PBE	TZP	-32.54454497; Eh
18-Jul-2021	Product_2a_	Moreno Vicente, Antonio	ADF; 2018	Geometry optimization	PBE	TZP	-32.58431538; Eh
18-Jul-2021	Lu3N@C80	Moreno Vicente, Antonio	ADF; 2018	Geometry optimization	PBE	TZP	-27.07909494; Eh
18-Jul-2021	Addend-2a_	Moreno Vicente, Antonio	ADF; 2018	Geometry optimization	PBE	TZP	-5.42179539; Eh
18-Jul-2021	/TS2_2a_ TS2_2a_	Moreno Vicente, Antonio	ADF; 2018	Single point Quild	PBE	TZP	-
28-Dec-2020	TS_Oa-transfer-CyH_protonated_(TS-2BH)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2127.55598544; Eh
28-Dec-2020	Zr(OH)(OOH)_conformer2	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1968.88319670; Eh
28-Dec-2020	Zr(OOH)(OO)-diprotonated	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2043.99630787; Eh
28-Dec-2020	Zr-hydroxo-H2O2	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1968.89604460; Eh

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