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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Oct-2021	/STEP-A/MeOH C	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-1131.37759745; Eh
	14-Oct-2021	/STEP-A/MeOH B	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-1131.37116984; Eh
	28-Dec-2020	dimer_Zr-(OO)(OH)-Zr_monoprotonated	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3709.80517802; Eh
	11-Oct-2023	Zr6-Pplus	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4048.36718417; Eh
	11-Oct-2023	Zr6-TS2	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4559.91259897; Eh
	11-Oct-2023	Zr6-Pplus_TZ	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P) GEN	-4049.5449515; Eh
	11-Oct-2023	Zr6-TS2_TZ	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P) GEN	-4561.2321537; Eh
	2-Jul-2021	/U@C84 U@C2(8)-C84	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-33.79012120; Eh
	2-Jul-2021	/U@C86 U@C1(5)-C86	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-34.59349975; Eh
	10-Mar-2021	/NEUTRAL 2a2dan-H	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-1079.70545588; Eh

Results 661-670 of 2546 (Search time: 0.0 seconds).