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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jun-2021	Ta2H2(C5H4SiMe3)2Cl4	Salom, Antoni	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-810.350390533; Eh
	23-Jun-2021	Ta2H2-NN_di	Salom, Antoni	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-1530.19077477; Eh
	23-Jun-2021	Ta(NPh)Cp_Cl2	Salom, Antoni	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-764.544447645; Eh
	23-Jun-2021	Ta2H2Cp_2Cl4	Salom, Antoni	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-957.376442212; Eh
	23-Jun-2021	PhNNPh-cis	Salom, Antoni	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GENECP	-572.760354164; Eh
	28-Dec-2020	TS_Ob-transfer-CyH_(TS-3Bbeta)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2127.07668228; Eh
	11-Oct-2023	Zr6-TS1-inter-prima	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4559.91852974; Eh
	11-Oct-2023	Zr6-TS1-inter-prima_TZ	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P) GEN	-4561.2315667; Eh
	11-Oct-2023	Zr6-TS1-inter	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4559.91193548; Eh
	14-Oct-2021	/STEP-A/MeOH A	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-858.925287712; Eh

Results 361-370 of 716 (Search time: 0.001 seconds).