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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Dec-2020	Gd_crystal	Wang, Fei	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-6797.92785858; eV
	11-Oct-2023	Zr6-TS1-intra-prima_TZ	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P) GEN	-4484.7455364; Eh
	20-Nov-2020	Fe4-SK-OOH2-OH2_prodTS2-7_20	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7152.61513293; Eh
	21-Oct-2020	TS3b	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GENECP	-
	21-Oct-2020	TS4	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GENECP	-
	20-Nov-2020	H2O	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) GENECP	-76.4251273544; Eh
	10-Mar-2021	/LITHIUM 2bpindan-Li	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-1016.9338511; Eh
	10-Mar-2021	/LITHIUM 2apindan-Li	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-977.6331662; Eh
	10-Mar-2021	/LITHIUM 2c2pin-Li	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-1099.6039717; Eh
	10-Mar-2021	/LITHIUM 2b2pin-Li	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D,P)	-907.9233176; Eh

Results 491-500 of 2546 (Search time: 0.0 seconds).