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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Nov-2022	/U2@C104 U2@C104	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-42.37214825; Eh
	18-Nov-2022	/U2@C50/U2@C50(263) U2@C50(263)	Rosello, Yannick	ADF; 2017	Geometry optimization	PBE	TZP	-16.71198125; Eh
	18-May-2023	Radical_Zr-Oxyl	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-1816.63387858; Eh
	14-Oct-2021	/STEP-A/TFE C-TFE	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-1618.39519540; Eh
	18-May-2023	C	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2044.02419551; Eh
	18-May-2023	Ad	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3634.68442698; Eh
	14-Oct-2021	/DIRECT TSA-DIRECT	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P)	-1503.11668137; Eh
	18-May-2023	D	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1967.59525090; Eh
	18-May-2023	B_	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1892.45382335; Eh
	18-May-2023	H2O3	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-226.688849420; Eh

Results 851-860 of 2579 (Search time: 0.001 seconds).