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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Apr-2026	(R)-TS1-SA	Arenas Baeza, Carmen MarÃa	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-3268.45131970; Eh
	8-Apr-2026	(R)-TS1-SB	Arenas Baeza, Carmen MarÃa	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-3268.44057008; Eh
	8-Apr-2026	(R)-TS1-SC	Arenas Baeza, Carmen MarÃa	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-3268.45522360; Eh
	8-Apr-2026	(R)-1a-2	Arenas Baeza, Carmen MarÃa	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-1067.80263115; Eh
	8-Apr-2026	(R)-1a-1	Arenas Baeza, Carmen MarÃa	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-1067.80340770; Eh
	25-Jun-2026	D-Zr_OH_Aq_2	Puiggalí I Jou, Jordi; Solé-Daura, Albert; Carbo, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-13256.7353720; Eh
	25-Jun-2026	DH_Zr_OH_2Aq	Puiggalí I Jou, Jordi; Solé-Daura, Albert; Carbo, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-6705.27565364; Eh
	25-Jun-2026	D-Zr_OH2Aq	Puiggalí I Jou, Jordi; Solé-Daura, Albert; Carbo, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-6704.81215107; Eh
	25-Jun-2026	D-Zr_OH_Aq	Puiggalí I Jou, Jordi; Solé-Daura, Albert; Carbo, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-6628.37432977; Eh
	25-Jun-2026	D_Zr_3Aq	Puiggalí I Jou, Jordi; Solé-Daura, Albert; Carbo, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-6705.27772809; Eh

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