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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Dec-2020	La_crystal	Wang, Fei	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-6786.36593353; eV
	20-Nov-2020	Fe4-SK-OOH-OH2_-7_21	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7152.00153996; Eh
	20-Nov-2020	GD3bjFe4H2O_5_20	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7001.34118358; Eh
	20-Nov-2020	Fe4-SK-O-OH2_TS2-7_20	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7152.61042869; Eh
	20-Nov-2020	GD3bjFe4H2O_6_21	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7001.61513224; Eh
	20-Nov-2020	Fe4-SK-OOH_-7_21	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7075.55886203; Eh
	10-Mar-2021	/LITHIUM 2a2pin-Li	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-868.6241817; Eh
	10-Mar-2021	/LITHIUM 1epin-Li	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-496.0485796; Eh
	18-Jul-2021	Product_5	Moreno Vicente, Antonio	ADF; 2018	Geometry optimization	PBE	TZP	-32.57320374; Eh
	28-Dec-2020	Zr-OOH_protonated_(BH)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1892.90988545; Eh

Results 501-510 of 2546 (Search time: 0.001 seconds).