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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Dec-2020	Zr-peroxo_(C)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1892.45386417; Eh
	14-Oct-2021	/STEP-A/TFE TSA-TFE	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1955.32141469; Eh
	10-Mar-2021	/PALLADIUM 1apin-Pd	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-1994.81814577; Eh
	2-Jul-2021	/U@C86 U@C2(17)-C86	Rosello, Yannick	ADF; 2019; 304	Geometry optimization	PBE0 == Not Default ==	TZP	-34.59123181; Eh
	10-Mar-2021	/LITHIUM 1cdan-Li	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-798.0018699; Eh
	21-Dec-2020	La_1_5	Wang, Fei	ADF; 2016	Geometry optimization	OPBE	TZP	-46.24383160; Eh
	28-Dec-2020	TS_H-transfer_(TS-H)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	GEN	-1892.43130806; Eh
	10-Mar-2021	/COPPER/TS 33dan-Cu-TS	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-3311.92866685; Eh
	10-Mar-2021	/PALLADIUM/TS 1apin-Pd-TS	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-1407.96286464; Eh
	10-Mar-2021	/COPPER 33pin-Cu	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-2870.4387639; Eh

Results 541-550 of 2546 (Search time: 0.0 seconds).