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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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
	2-Jul-2021	/U@C84 U@Cs(15)-C84	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-33.79051773; 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
	23-Jan-2023	/ScY@C3v(8)-C82 ScY@C3v(8)-C82	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-32.87444552; Eh
	23-Jan-2023	/Y2@C3v(8)-C82 Y2@C3v(8)-C82	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-32.87140153; 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

Results 641-650 of 2546 (Search time: 0.001 seconds).